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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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/ASO1-4d070149/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ASO1-4d070149/inputs/seq.fa: 2 curr_seq: _GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU_ curr_seq: _AGAGGAUGACUCAUUGUAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGUACCAAGUUUUGGGAAGUGAUCAGUGAUGAGCACGGCAUCGACCAGGCCGGAGGCUACGUGGGCGACUCAGCGCUGCAGCUGGAGAGGAUCAGCGUCUACUACAAUGAGUCAUCCUCUAAGAAGUACGUACCCAGGGCUGCCCUGGUGGACUUGGAGCCCGGCACCAUGGACAGUGUGAGGUCUGGGCCUUUUGGGCAACUCUUCCGGCCUGACAACU chainId: B, chainSeq: AGAGGAUGACUCAUUGUAGU 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 220 nucleotides chain B contains 20 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: 1210 n_atoms_counter: 1210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((...))))...(((.(((....))).)))....(((.(((((((...))))...))).)))....((((((...((....))...))))))..((((((((((((((((((((.....((.((..((.((((.(((((....((.((((((.((..((((........))))..))))))))))....))))).))))...))..))))...._ chain: 2: _))))))))))))))))))))_ nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 24, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 23, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 22, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 20, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 19, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 18, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 45, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 44, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 42, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 41, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 40, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 82, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 81, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 77, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 76, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 75, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 73, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 166, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 165, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 164, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 163, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 160, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 159, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 157, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 156, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 155, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 154, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 153, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 152, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 150, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 150, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 149, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 144, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 143, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 142, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 141, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 141, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 140, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 138, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 137, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 136, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 135, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 133, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 132, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 129, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 128, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 126, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 125, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 119, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 1, nuclIndex_2: 221 nucl1: 118, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 1, nuclIndex_2: 222 nucl1: 117, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 1, nuclIndex_2: 223 nucl1: 116, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 1, nuclIndex_2: 224 nucl1: 115, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 1, nuclIndex_2: 225 nucl1: 114, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 1, nuclIndex_2: 226 nucl1: 113, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 1, nuclIndex_2: 227 nucl1: 112, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 1, nuclIndex_2: 228 nucl1: 111, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 1, nuclIndex_2: 229 nucl1: 110, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 1, nuclIndex_2: 230 nucl1: 109, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 1, nuclIndex_2: 231 nucl1: 108, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 1, nuclIndex_2: 232 nucl1: 107, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 1, nuclIndex_2: 233 nucl1: 106, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 1, nuclIndex_2: 234 nucl1: 105, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 1, nuclIndex_2: 235 nucl1: 104, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 1, nuclIndex_2: 236 nucl1: 103, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 1, nuclIndex_2: 237 nucl1: 102, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 1, nuclIndex_2: 238 nucl1: 101, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 1, nuclIndex_2: 239 nucl1: 100, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 1, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 240.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 240.000000 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: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (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: 1 Temperature: 1.050000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (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: 1 Temperature: 1.300000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 11793.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 11793.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.804386 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.000 local terms energy: -934.493379 where: bonds (distance) C4'-P energy: -233.179 bonds (distance) P-C4' energy: -216.506 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -201.570 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 12769.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -445.869649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.869649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.108249 (E_RNA) where: Base-Base interactions energy: -912.097 where: short stacking energy: -470.397 Base-Backbone interact. energy: 2.333 local terms energy: -616.344425 where: bonds (distance) C4'-P energy: -129.959 bonds (distance) P-C4' energy: -160.390 flat angles C4'-P-C4' energy: -123.920 flat angles P-C4'-P energy: -84.284 tors. eta vs tors. theta energy: -117.792 Dist. restrs. and SS energy: 1080.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -443.982185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.982185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.618368 (E_RNA) where: Base-Base interactions energy: -836.272 where: short stacking energy: -427.188 Base-Backbone interact. energy: -2.286 local terms energy: -522.060049 where: bonds (distance) C4'-P energy: -129.507 bonds (distance) P-C4' energy: -132.873 flat angles C4'-P-C4' energy: -90.045 flat angles P-C4'-P energy: -68.814 tors. eta vs tors. theta energy: -100.822 Dist. restrs. and SS energy: 916.636 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -918.648211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.648211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.579606 (E_RNA) where: Base-Base interactions energy: -895.473 where: short stacking energy: -472.839 Base-Backbone interact. energy: -2.817 local terms energy: -555.288933 where: bonds (distance) C4'-P energy: -133.182 bonds (distance) P-C4' energy: -139.495 flat angles C4'-P-C4' energy: -121.271 flat angles P-C4'-P energy: -62.959 tors. eta vs tors. theta energy: -98.382 Dist. restrs. and SS energy: 534.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -500.277588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.277588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.320148 (E_RNA) where: Base-Base interactions energy: -732.083 where: short stacking energy: -354.540 Base-Backbone interact. energy: -2.594 local terms energy: -502.643076 where: bonds (distance) C4'-P energy: -127.593 bonds (distance) P-C4' energy: -157.273 flat angles C4'-P-C4' energy: -93.031 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: 737.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1009.204205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.204205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.896849 (E_RNA) where: Base-Base interactions energy: -762.819 where: short stacking energy: -369.410 Base-Backbone interact. energy: -1.386 local terms energy: -517.691156 where: bonds (distance) C4'-P energy: -125.211 bonds (distance) P-C4' energy: -130.256 flat angles C4'-P-C4' energy: -117.735 flat angles P-C4'-P energy: -66.215 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 272.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1036.232982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.232982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.483211 (E_RNA) where: Base-Base interactions energy: -835.025 where: short stacking energy: -380.885 Base-Backbone interact. energy: -4.198 local terms energy: -491.260283 where: bonds (distance) C4'-P energy: -125.374 bonds (distance) P-C4' energy: -126.577 flat angles C4'-P-C4' energy: -110.290 flat angles P-C4'-P energy: -58.840 tors. eta vs tors. theta energy: -70.180 Dist. restrs. and SS energy: 294.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -879.940284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.940284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.606103 (E_RNA) where: Base-Base interactions energy: -706.919 where: short stacking energy: -302.324 Base-Backbone interact. energy: 1.428 local terms energy: -471.114613 where: bonds (distance) C4'-P energy: -115.066 bonds (distance) P-C4' energy: -123.503 flat angles C4'-P-C4' energy: -99.987 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: 296.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -763.420753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.420753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.810594 (E_RNA) where: Base-Base interactions energy: -680.970 where: short stacking energy: -311.683 Base-Backbone interact. energy: -4.925 local terms energy: -435.914982 where: bonds (distance) C4'-P energy: -106.668 bonds (distance) P-C4' energy: -114.578 flat angles C4'-P-C4' energy: -99.929 flat angles P-C4'-P energy: -54.015 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 358.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -960.432297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.432297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.795093 (E_RNA) where: Base-Base interactions energy: -660.983 where: short stacking energy: -297.784 Base-Backbone interact. energy: 3.325 local terms energy: -452.136269 where: bonds (distance) C4'-P energy: -114.573 bonds (distance) P-C4' energy: -117.805 flat angles C4'-P-C4' energy: -112.473 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 149.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -805.804639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.804639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.555774 (E_RNA) where: Base-Base interactions energy: -513.967 where: short stacking energy: -246.087 Base-Backbone interact. energy: -1.780 local terms energy: -421.809414 where: bonds (distance) C4'-P energy: -118.660 bonds (distance) P-C4' energy: -119.213 flat angles C4'-P-C4' energy: -93.366 flat angles P-C4'-P energy: -58.659 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 131.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1688.998422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.998422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.033644 (E_RNA) where: Base-Base interactions energy: -1180.161 where: short stacking energy: -482.092 Base-Backbone interact. energy: -4.614 local terms energy: -653.258639 where: bonds (distance) C4'-P energy: -155.602 bonds (distance) P-C4' energy: -150.488 flat angles C4'-P-C4' energy: -153.544 flat angles P-C4'-P energy: -82.278 tors. eta vs tors. theta energy: -111.347 Dist. restrs. and SS energy: 149.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1812.599458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.599458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.439996 (E_RNA) where: Base-Base interactions energy: -1249.439 where: short stacking energy: -520.394 Base-Backbone interact. energy: 0.541 local terms energy: -611.542097 where: bonds (distance) C4'-P energy: -131.576 bonds (distance) P-C4' energy: -144.052 flat angles C4'-P-C4' energy: -141.762 flat angles P-C4'-P energy: -82.162 tors. eta vs tors. theta energy: -111.990 Dist. restrs. and SS energy: 47.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1602.239780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.239780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.639199 (E_RNA) where: Base-Base interactions energy: -1105.504 where: short stacking energy: -472.196 Base-Backbone interact. energy: -1.634 local terms energy: -584.500836 where: bonds (distance) C4'-P energy: -147.092 bonds (distance) P-C4' energy: -136.767 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -75.788 tors. eta vs tors. theta energy: -104.385 Dist. restrs. and SS energy: 89.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1600.900734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.900734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.507789 (E_RNA) where: Base-Base interactions energy: -1062.780 where: short stacking energy: -414.054 Base-Backbone interact. energy: -2.611 local terms energy: -585.116952 where: bonds (distance) C4'-P energy: -142.028 bonds (distance) P-C4' energy: -126.970 flat angles C4'-P-C4' energy: -127.634 flat angles P-C4'-P energy: -92.541 tors. eta vs tors. theta energy: -95.943 Dist. restrs. and SS energy: 49.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1439.457389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.457389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.926931 (E_RNA) where: Base-Base interactions energy: -929.391 where: short stacking energy: -387.866 Base-Backbone interact. energy: -3.768 local terms energy: -588.768028 where: bonds (distance) C4'-P energy: -134.332 bonds (distance) P-C4' energy: -136.343 flat angles C4'-P-C4' energy: -133.774 flat angles P-C4'-P energy: -90.103 tors. eta vs tors. theta energy: -94.216 Dist. restrs. and SS energy: 82.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1566.683782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.683782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.041185 (E_RNA) where: Base-Base interactions energy: -1126.581 where: short stacking energy: -441.229 Base-Backbone interact. energy: -1.592 local terms energy: -509.868280 where: bonds (distance) C4'-P energy: -104.189 bonds (distance) P-C4' energy: -129.490 flat angles C4'-P-C4' energy: -124.295 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -88.752 Dist. restrs. and SS energy: 71.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1587.631515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.631515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.704832 (E_RNA) where: Base-Base interactions energy: -1118.792 where: short stacking energy: -476.122 Base-Backbone interact. energy: 1.311 local terms energy: -524.224120 where: bonds (distance) C4'-P energy: -102.459 bonds (distance) P-C4' energy: -126.482 flat angles C4'-P-C4' energy: -111.498 flat angles P-C4'-P energy: -69.335 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: 54.073 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1422.776100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.776100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.930801 (E_RNA) where: Base-Base interactions energy: -1001.188 where: short stacking energy: -402.342 Base-Backbone interact. energy: 3.829 local terms energy: -481.571895 where: bonds (distance) C4'-P energy: -108.621 bonds (distance) P-C4' energy: -111.075 flat angles C4'-P-C4' energy: -126.599 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: 56.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1339.923591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.923591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.296044 (E_RNA) where: Base-Base interactions energy: -962.586 where: short stacking energy: -399.237 Base-Backbone interact. energy: 0.756 local terms energy: -441.466512 where: bonds (distance) C4'-P energy: -107.008 bonds (distance) P-C4' energy: -105.840 flat angles C4'-P-C4' energy: -99.948 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -86.316 Dist. restrs. and SS energy: 63.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1291.373284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.373284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.169355 (E_RNA) where: Base-Base interactions energy: -898.398 where: short stacking energy: -354.053 Base-Backbone interact. energy: 4.747 local terms energy: -457.518271 where: bonds (distance) C4'-P energy: -106.491 bonds (distance) P-C4' energy: -107.330 flat angles C4'-P-C4' energy: -107.858 flat angles P-C4'-P energy: -72.377 tors. eta vs tors. theta energy: -63.463 Dist. restrs. and SS energy: 59.796 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -2106.870484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.870484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.622013 (E_RNA) where: Base-Base interactions energy: -1449.209 where: short stacking energy: -605.644 Base-Backbone interact. energy: 0.409 local terms energy: -686.821216 where: bonds (distance) C4'-P energy: -146.554 bonds (distance) P-C4' energy: -143.280 flat angles C4'-P-C4' energy: -154.756 flat angles P-C4'-P energy: -97.865 tors. eta vs tors. theta energy: -144.366 Dist. restrs. and SS energy: 28.752 (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: 4 Temperature: 0.950000 Total energy: -1864.399703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.399703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.179599 (E_RNA) where: Base-Base interactions energy: -1262.134 where: short stacking energy: -526.888 Base-Backbone interact. energy: -3.153 local terms energy: -664.892424 where: bonds (distance) C4'-P energy: -136.923 bonds (distance) P-C4' energy: -149.536 flat angles C4'-P-C4' energy: -158.490 flat angles P-C4'-P energy: -93.943 tors. eta vs tors. theta energy: -126.000 Dist. restrs. and SS energy: 65.780 (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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1770.226450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.226450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.863618 (E_RNA) where: Base-Base interactions energy: -1186.654 where: short stacking energy: -500.012 Base-Backbone interact. energy: -1.586 local terms energy: -636.624024 where: bonds (distance) C4'-P energy: -136.627 bonds (distance) P-C4' energy: -147.625 flat angles C4'-P-C4' energy: -155.339 flat angles P-C4'-P energy: -82.356 tors. eta vs tors. theta energy: -114.676 Dist. restrs. and SS energy: 54.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1685.328253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.214381 (E_RNA) where: Base-Base interactions energy: -1132.944 where: short stacking energy: -472.807 Base-Backbone interact. energy: -1.203 local terms energy: -595.067359 where: bonds (distance) C4'-P energy: -133.275 bonds (distance) P-C4' energy: -142.811 flat angles C4'-P-C4' energy: -134.220 flat angles P-C4'-P energy: -77.912 tors. eta vs tors. theta energy: -106.849 Dist. restrs. and SS energy: 43.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1872.266177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.266177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.911513 (E_RNA) where: Base-Base interactions energy: -1304.730 where: short stacking energy: -534.688 Base-Backbone interact. energy: 3.606 local terms energy: -619.787594 where: bonds (distance) C4'-P energy: -116.636 bonds (distance) P-C4' energy: -131.519 flat angles C4'-P-C4' energy: -141.678 flat angles P-C4'-P energy: -84.747 tors. eta vs tors. theta energy: -145.208 Dist. restrs. and SS energy: 48.645 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1613.388923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.388923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.031683 (E_RNA) where: Base-Base interactions energy: -1065.742 where: short stacking energy: -457.904 Base-Backbone interact. energy: 1.953 local terms energy: -594.242689 where: bonds (distance) C4'-P energy: -142.205 bonds (distance) P-C4' energy: -132.503 flat angles C4'-P-C4' energy: -126.546 flat angles P-C4'-P energy: -73.843 tors. eta vs tors. theta energy: -119.146 Dist. restrs. and SS energy: 44.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1770.631147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.631147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.579175 (E_RNA) where: Base-Base interactions energy: -1270.982 where: short stacking energy: -500.630 Base-Backbone interact. energy: -1.803 local terms energy: -534.794290 where: bonds (distance) C4'-P energy: -99.597 bonds (distance) P-C4' energy: -134.838 flat angles C4'-P-C4' energy: -127.881 flat angles P-C4'-P energy: -66.253 tors. eta vs tors. theta energy: -106.224 Dist. restrs. and SS energy: 36.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1493.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.051745 (E_RNA) where: Base-Base interactions energy: -1060.045 where: short stacking energy: -431.664 Base-Backbone interact. energy: -1.795 local terms energy: -473.212367 where: bonds (distance) C4'-P energy: -90.295 bonds (distance) P-C4' energy: -118.636 flat angles C4'-P-C4' energy: -98.023 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -100.280 Dist. restrs. and SS energy: 41.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1497.589602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.589602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.073517 (E_RNA) where: Base-Base interactions energy: -1053.470 where: short stacking energy: -423.936 Base-Backbone interact. energy: -2.793 local terms energy: -484.810418 where: bonds (distance) C4'-P energy: -107.398 bonds (distance) P-C4' energy: -111.842 flat angles C4'-P-C4' energy: -97.791 flat angles P-C4'-P energy: -62.298 tors. eta vs tors. theta energy: -105.482 Dist. restrs. and SS energy: 43.484 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1260.370705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.370705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.509855 (E_RNA) where: Base-Base interactions energy: -836.426 where: short stacking energy: -360.691 Base-Backbone interact. energy: -1.702 local terms energy: -488.381177 where: bonds (distance) C4'-P energy: -96.257 bonds (distance) P-C4' energy: -117.990 flat angles C4'-P-C4' energy: -115.873 flat angles P-C4'-P energy: -83.861 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: 66.139 (S_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: 5 Temperature: 0.900000 Total energy: -2110.190849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.190849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.574884 (E_RNA) where: Base-Base interactions energy: -1465.131 where: short stacking energy: -613.345 Base-Backbone interact. energy: -1.284 local terms energy: -669.159434 where: bonds (distance) C4'-P energy: -143.478 bonds (distance) P-C4' energy: -141.826 flat angles C4'-P-C4' energy: -158.892 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -133.913 Dist. restrs. and SS energy: 25.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1993.491186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.491186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.921468 (E_RNA) where: Base-Base interactions energy: -1373.036 where: short stacking energy: -554.787 Base-Backbone interact. energy: -0.470 local terms energy: -652.414740 where: bonds (distance) C4'-P energy: -153.595 bonds (distance) P-C4' energy: -136.886 flat angles C4'-P-C4' energy: -143.022 flat angles P-C4'-P energy: -89.799 tors. eta vs tors. theta energy: -129.112 Dist. restrs. and SS energy: 32.430 (S_DIST_RNA) chem. 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: -1892.757737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.757737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.763752 (E_RNA) where: Base-Base interactions energy: -1288.014 where: short stacking energy: -537.338 Base-Backbone interact. energy: -1.204 local terms energy: -651.546028 where: bonds (distance) C4'-P energy: -145.132 bonds (distance) P-C4' energy: -138.034 flat angles C4'-P-C4' energy: -137.469 flat angles P-C4'-P energy: -85.393 tors. eta vs tors. theta energy: -145.518 Dist. restrs. and SS energy: 48.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -2003.116982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.116982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.743122 (E_RNA) where: Base-Base interactions energy: -1409.529 where: short stacking energy: -549.709 Base-Backbone interact. energy: -4.663 local terms energy: -634.551023 where: bonds (distance) C4'-P energy: -126.797 bonds (distance) P-C4' energy: -132.354 flat angles C4'-P-C4' energy: -140.502 flat angles P-C4'-P energy: -85.760 tors. eta vs tors. theta energy: -149.138 Dist. restrs. and SS energy: 45.626 (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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1704.163356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.163356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.201018 (E_RNA) where: Base-Base interactions energy: -1150.256 where: short stacking energy: -480.295 Base-Backbone interact. energy: -3.206 local terms energy: -597.738401 where: bonds (distance) C4'-P energy: -139.676 bonds (distance) P-C4' energy: -144.969 flat angles C4'-P-C4' energy: -130.241 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -115.482 Dist. restrs. and SS energy: 47.038 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1943.644268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.644268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.673119 (E_RNA) where: Base-Base interactions energy: -1341.907 where: short stacking energy: -551.072 Base-Backbone interact. energy: -1.208 local terms energy: -618.558206 where: bonds (distance) C4'-P energy: -142.705 bonds (distance) P-C4' energy: -130.133 flat angles C4'-P-C4' energy: -124.347 flat angles P-C4'-P energy: -83.381 tors. eta vs tors. theta energy: -137.991 Dist. restrs. and SS energy: 18.029 (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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1771.753604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.753604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.360699 (E_RNA) where: Base-Base interactions energy: -1232.925 where: short stacking energy: -491.206 Base-Backbone interact. energy: -2.880 local terms energy: -559.555505 where: bonds (distance) C4'-P energy: -133.223 bonds (distance) P-C4' energy: -115.191 flat angles C4'-P-C4' energy: -114.224 flat angles P-C4'-P energy: -62.263 tors. eta vs tors. theta energy: -134.653 Dist. restrs. and SS energy: 23.607 (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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1651.763122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.763122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.700417 (E_RNA) where: Base-Base interactions energy: -1157.527 where: short stacking energy: -490.257 Base-Backbone interact. energy: -0.679 local terms energy: -534.494065 where: bonds (distance) C4'-P energy: -106.519 bonds (distance) P-C4' energy: -105.948 flat angles C4'-P-C4' energy: -125.524 flat angles P-C4'-P energy: -78.342 tors. eta vs tors. theta energy: -118.161 Dist. restrs. and SS energy: 40.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1626.793499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.793499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.143720 (E_RNA) where: Base-Base interactions energy: -1111.668 where: short stacking energy: -461.641 Base-Backbone interact. energy: -1.154 local terms energy: -548.322281 where: bonds (distance) C4'-P energy: -107.910 bonds (distance) P-C4' energy: -125.155 flat angles C4'-P-C4' energy: -126.835 flat angles P-C4'-P energy: -73.650 tors. eta vs tors. theta energy: -114.772 Dist. restrs. and SS energy: 34.350 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1325.459762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.459762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.628841 (E_RNA) where: Base-Base interactions energy: -896.423 where: short stacking energy: -367.921 Base-Backbone interact. energy: -1.791 local terms energy: -485.414525 where: bonds (distance) C4'-P energy: -111.394 bonds (distance) P-C4' energy: -127.688 flat angles C4'-P-C4' energy: -105.289 flat angles P-C4'-P energy: -55.544 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: 58.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2171.003910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.003910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.894586 (E_RNA) where: Base-Base interactions energy: -1519.562 where: short stacking energy: -618.657 Base-Backbone interact. energy: -4.575 local terms energy: -676.757605 where: bonds (distance) C4'-P energy: -123.787 bonds (distance) P-C4' energy: -149.010 flat angles C4'-P-C4' energy: -152.195 flat angles P-C4'-P energy: -101.436 tors. eta vs tors. theta energy: -150.330 Dist. restrs. and SS energy: 29.891 (S_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: -2046.393132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.393132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.903920 (E_RNA) where: Base-Base interactions energy: -1420.848 where: short stacking energy: -596.769 Base-Backbone interact. energy: 0.699 local terms energy: -651.754763 where: bonds (distance) C4'-P energy: -134.146 bonds (distance) P-C4' energy: -144.837 flat angles C4'-P-C4' energy: -151.370 flat angles P-C4'-P energy: -89.964 tors. eta vs tors. theta energy: -131.438 Dist. restrs. and SS energy: 25.511 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -2071.626340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.626340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.035715 (E_RNA) where: Base-Base interactions energy: -1450.246 where: short stacking energy: -605.764 Base-Backbone interact. energy: -1.972 local terms energy: -659.817624 where: bonds (distance) C4'-P energy: -129.706 bonds (distance) P-C4' energy: -144.315 flat angles C4'-P-C4' energy: -143.230 flat angles P-C4'-P energy: -90.738 tors. eta vs tors. theta energy: -151.829 Dist. restrs. and SS energy: 40.409 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1916.610114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.610114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.964341 (E_RNA) where: Base-Base interactions energy: -1326.529 where: short stacking energy: -550.865 Base-Backbone interact. energy: -3.193 local terms energy: -614.242593 where: bonds (distance) C4'-P energy: -132.963 bonds (distance) P-C4' energy: -145.776 flat angles C4'-P-C4' energy: -130.166 flat angles P-C4'-P energy: -75.369 tors. eta vs tors. theta energy: -129.967 Dist. restrs. and SS energy: 27.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -2096.653046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.653046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.993199 (E_RNA) where: Base-Base interactions energy: -1429.721 where: short stacking energy: -607.544 Base-Backbone interact. energy: -2.032 local terms energy: -686.240098 where: bonds (distance) C4'-P energy: -141.829 bonds (distance) P-C4' energy: -141.764 flat angles C4'-P-C4' energy: -157.317 flat angles P-C4'-P energy: -85.288 tors. eta vs tors. theta energy: -160.043 Dist. restrs. and SS energy: 21.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1640.207165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.207165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.942670 (E_RNA) where: Base-Base interactions energy: -1096.796 where: short stacking energy: -443.057 Base-Backbone interact. energy: -2.061 local terms energy: -572.085724 where: bonds (distance) C4'-P energy: -126.625 bonds (distance) P-C4' energy: -129.285 flat angles C4'-P-C4' energy: -138.672 flat angles P-C4'-P energy: -82.014 tors. eta vs tors. theta energy: -95.490 Dist. restrs. and SS energy: 30.736 (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: 6 Temperature: 1.200000 Total energy: -1855.944005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.944005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.569213 (E_RNA) where: Base-Base interactions energy: -1285.754 where: short stacking energy: -515.247 Base-Backbone interact. energy: -1.069 local terms energy: -605.745450 where: bonds (distance) C4'-P energy: -131.633 bonds (distance) P-C4' energy: -121.250 flat angles C4'-P-C4' energy: -142.593 flat angles P-C4'-P energy: -69.861 tors. eta vs tors. theta energy: -140.409 Dist. restrs. and SS energy: 36.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1717.151336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.151336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.561762 (E_RNA) where: Base-Base interactions energy: -1208.684 where: short stacking energy: -492.172 Base-Backbone interact. energy: -1.336 local terms energy: -537.541622 where: bonds (distance) C4'-P energy: -101.885 bonds (distance) P-C4' energy: -120.776 flat angles C4'-P-C4' energy: -125.103 flat angles P-C4'-P energy: -74.149 tors. eta vs tors. theta energy: -115.628 Dist. restrs. and SS energy: 30.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1706.406061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.406061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.697437 (E_RNA) where: Base-Base interactions energy: -1207.292 where: short stacking energy: -462.113 Base-Backbone interact. energy: 1.090 local terms energy: -523.496136 where: bonds (distance) C4'-P energy: -92.353 bonds (distance) P-C4' energy: -120.838 flat angles C4'-P-C4' energy: -113.112 flat angles P-C4'-P energy: -78.513 tors. eta vs tors. theta energy: -118.680 Dist. restrs. and SS energy: 23.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1556.624472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.624472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.324613 (E_RNA) where: Base-Base interactions energy: -1085.290 where: short stacking energy: -421.330 Base-Backbone interact. energy: 4.391 local terms energy: -496.425632 where: bonds (distance) C4'-P energy: -109.452 bonds (distance) P-C4' energy: -110.149 flat angles C4'-P-C4' energy: -104.391 flat angles P-C4'-P energy: -63.621 tors. eta vs tors. theta energy: -108.813 Dist. restrs. and SS energy: 20.700 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2239.345778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.345778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.559021 (E_RNA) where: Base-Base interactions energy: -1542.297 where: short stacking energy: -659.070 Base-Backbone interact. energy: -1.339 local terms energy: -717.923130 where: bonds (distance) C4'-P energy: -140.569 bonds (distance) P-C4' energy: -155.102 flat angles C4'-P-C4' energy: -146.427 flat angles P-C4'-P energy: -110.818 tors. eta vs tors. theta energy: -165.007 Dist. restrs. and SS energy: 22.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2143.137254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.137254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.393025 (E_RNA) where: Base-Base interactions energy: -1486.544 where: short stacking energy: -632.095 Base-Backbone interact. energy: 4.889 local terms energy: -690.737842 where: bonds (distance) C4'-P energy: -142.730 bonds (distance) P-C4' energy: -140.983 flat angles C4'-P-C4' energy: -146.864 flat angles P-C4'-P energy: -92.702 tors. eta vs tors. theta energy: -167.458 Dist. restrs. and SS energy: 29.256 (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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2050.387861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.387861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.489621 (E_RNA) where: Base-Base interactions energy: -1404.661 where: short stacking energy: -580.632 Base-Backbone interact. energy: -0.909 local terms energy: -667.919918 where: bonds (distance) C4'-P energy: -151.638 bonds (distance) P-C4' energy: -142.521 flat angles C4'-P-C4' energy: -148.951 flat angles P-C4'-P energy: -86.126 tors. eta vs tors. theta energy: -138.683 Dist. restrs. and SS energy: 23.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -2195.635640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.635640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.244042 (E_RNA) where: Base-Base interactions energy: -1537.615 where: short stacking energy: -616.838 Base-Backbone interact. energy: -0.761 local terms energy: -672.867636 where: bonds (distance) C4'-P energy: -131.223 bonds (distance) P-C4' energy: -160.076 flat angles C4'-P-C4' energy: -136.657 flat angles P-C4'-P energy: -75.752 tors. eta vs tors. theta energy: -169.160 Dist. restrs. and SS energy: 15.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1889.334423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.334423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.701299 (E_RNA) where: Base-Base interactions energy: -1294.824 where: short stacking energy: -529.974 Base-Backbone interact. energy: 1.611 local terms energy: -624.488929 where: bonds (distance) C4'-P energy: -121.235 bonds (distance) P-C4' energy: -144.086 flat angles C4'-P-C4' energy: -130.983 flat angles P-C4'-P energy: -91.756 tors. eta vs tors. theta energy: -136.429 Dist. restrs. and SS energy: 28.367 (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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1992.062084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.062084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.782283 (E_RNA) where: Base-Base interactions energy: -1360.320 where: short stacking energy: -558.688 Base-Backbone interact. energy: -3.152 local terms energy: -648.310718 where: bonds (distance) C4'-P energy: -120.898 bonds (distance) P-C4' energy: -149.652 flat angles C4'-P-C4' energy: -131.763 flat angles P-C4'-P energy: -97.835 tors. eta vs tors. theta energy: -148.163 Dist. restrs. and SS energy: 19.720 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1630.016898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.016898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.308550 (E_RNA) where: Base-Base interactions energy: -1119.347 where: short stacking energy: -488.954 Base-Backbone interact. energy: -3.551 local terms energy: -545.410493 where: bonds (distance) C4'-P energy: -94.146 bonds (distance) P-C4' energy: -124.945 flat angles C4'-P-C4' energy: -133.715 flat angles P-C4'-P energy: -73.810 tors. eta vs tors. theta energy: -118.795 Dist. restrs. and SS energy: 38.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1823.937942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.937942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.876193 (E_RNA) where: Base-Base interactions energy: -1286.868 where: short stacking energy: -520.799 Base-Backbone interact. energy: 0.308 local terms energy: -558.316358 where: bonds (distance) C4'-P energy: -104.219 bonds (distance) P-C4' energy: -124.365 flat angles C4'-P-C4' energy: -108.263 flat angles P-C4'-P energy: -89.193 tors. eta vs tors. theta energy: -132.277 Dist. restrs. and SS energy: 20.938 (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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1652.967570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.967570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.711181 (E_RNA) where: Base-Base interactions energy: -1127.248 where: short stacking energy: -476.786 Base-Backbone interact. energy: -3.533 local terms energy: -557.930536 where: bonds (distance) C4'-P energy: -113.041 bonds (distance) P-C4' energy: -130.379 flat angles C4'-P-C4' energy: -133.347 flat angles P-C4'-P energy: -59.844 tors. eta vs tors. theta energy: -121.320 Dist. restrs. and SS energy: 35.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1554.181646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.181646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.853985 (E_RNA) where: Base-Base interactions energy: -1097.340 where: short stacking energy: -435.754 Base-Backbone interact. energy: -3.129 local terms energy: -500.385203 where: bonds (distance) C4'-P energy: -121.780 bonds (distance) P-C4' energy: -112.190 flat angles C4'-P-C4' energy: -92.410 flat angles P-C4'-P energy: -63.510 tors. eta vs tors. theta energy: -110.496 Dist. restrs. and SS energy: 46.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2296.373878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.373878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.891105 (E_RNA) where: Base-Base interactions energy: -1598.240 where: short stacking energy: -640.265 Base-Backbone interact. energy: -1.887 local terms energy: -710.764485 where: bonds (distance) C4'-P energy: -144.611 bonds (distance) P-C4' energy: -159.535 flat angles C4'-P-C4' energy: -155.164 flat angles P-C4'-P energy: -101.081 tors. eta vs tors. theta energy: -150.373 Dist. restrs. and SS energy: 14.517 (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: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2227.171636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.171636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.566377 (E_RNA) where: Base-Base interactions energy: -1582.601 where: short stacking energy: -640.093 Base-Backbone interact. energy: 0.450 local terms energy: -675.415016 where: bonds (distance) C4'-P energy: -131.255 bonds (distance) P-C4' energy: -141.050 flat angles C4'-P-C4' energy: -148.297 flat angles P-C4'-P energy: -89.655 tors. eta vs tors. theta energy: -165.158 Dist. restrs. and SS energy: 30.395 (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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2272.439551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.439551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.488592 (E_RNA) where: Base-Base interactions energy: -1592.993 where: short stacking energy: -658.186 Base-Backbone interact. energy: -2.642 local terms energy: -689.853286 where: bonds (distance) C4'-P energy: -130.628 bonds (distance) P-C4' energy: -150.414 flat angles C4'-P-C4' energy: -138.139 flat angles P-C4'-P energy: -92.594 tors. eta vs tors. theta energy: -178.077 Dist. restrs. and SS energy: 13.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1983.459616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.810071 (E_RNA) where: Base-Base interactions energy: -1352.319 where: short stacking energy: -577.809 Base-Backbone interact. energy: -3.324 local terms energy: -657.166890 where: bonds (distance) C4'-P energy: -116.646 bonds (distance) P-C4' energy: -153.625 flat angles C4'-P-C4' energy: -144.905 flat angles P-C4'-P energy: -90.550 tors. eta vs tors. theta energy: -151.442 Dist. restrs. and SS energy: 29.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -2075.470867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.470867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.313217 (E_RNA) where: Base-Base interactions energy: -1444.915 where: short stacking energy: -575.899 Base-Backbone interact. energy: -2.074 local terms energy: -647.323935 where: bonds (distance) C4'-P energy: -123.405 bonds (distance) P-C4' energy: -136.380 flat angles C4'-P-C4' energy: -148.687 flat angles P-C4'-P energy: -92.687 tors. eta vs tors. theta energy: -146.166 Dist. restrs. and SS energy: 18.842 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1798.432624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.432624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.143891 (E_RNA) where: Base-Base interactions energy: -1237.362 where: short stacking energy: -492.270 Base-Backbone interact. energy: -2.350 local terms energy: -584.431707 where: bonds (distance) C4'-P energy: -122.276 bonds (distance) P-C4' energy: -124.977 flat angles C4'-P-C4' energy: -128.716 flat angles P-C4'-P energy: -74.507 tors. eta vs tors. theta energy: -133.957 Dist. restrs. and SS energy: 25.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1973.702165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.702165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.242975 (E_RNA) where: Base-Base interactions energy: -1410.223 where: short stacking energy: -577.534 Base-Backbone interact. energy: -0.977 local terms energy: -582.042790 where: bonds (distance) C4'-P energy: -119.258 bonds (distance) P-C4' energy: -113.803 flat angles C4'-P-C4' energy: -125.203 flat angles P-C4'-P energy: -86.540 tors. eta vs tors. theta energy: -137.238 Dist. restrs. and SS energy: 19.541 (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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1592.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.821696 (E_RNA) where: Base-Base interactions energy: -1103.542 where: short stacking energy: -467.651 Base-Backbone interact. energy: 2.346 local terms energy: -529.625450 where: bonds (distance) C4'-P energy: -112.188 bonds (distance) P-C4' energy: -113.257 flat angles C4'-P-C4' energy: -112.054 flat angles P-C4'-P energy: -80.073 tors. eta vs tors. theta energy: -112.053 Dist. restrs. and SS energy: 38.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1785.759856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.759856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.400604 (E_RNA) where: Base-Base interactions energy: -1262.191 where: short stacking energy: -517.388 Base-Backbone interact. energy: 1.353 local terms energy: -556.562013 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -112.676 flat angles C4'-P-C4' energy: -114.835 flat angles P-C4'-P energy: -64.982 tors. eta vs tors. theta energy: -136.078 Dist. restrs. and SS energy: 31.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1659.821358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.821358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.625120 (E_RNA) where: Base-Base interactions energy: -1193.484 where: short stacking energy: -500.757 Base-Backbone interact. energy: -1.249 local terms energy: -506.892458 where: bonds (distance) C4'-P energy: -100.866 bonds (distance) P-C4' energy: -93.742 flat angles C4'-P-C4' energy: -117.750 flat angles P-C4'-P energy: -67.581 tors. eta vs tors. theta energy: -126.953 Dist. restrs. and SS energy: 41.804 (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: 9 Temperature: 0.900000 Total energy: -2343.418135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.418135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.170384 (E_RNA) where: Base-Base interactions energy: -1624.340 where: short stacking energy: -672.185 Base-Backbone interact. energy: 0.539 local terms energy: -733.369615 where: bonds (distance) C4'-P energy: -154.904 bonds (distance) P-C4' energy: -156.575 flat angles C4'-P-C4' energy: -162.094 flat angles P-C4'-P energy: -98.616 tors. eta vs tors. theta energy: -161.181 Dist. restrs. and SS energy: 13.752 (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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2357.781524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.781524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.000246 (E_RNA) where: Base-Base interactions energy: -1618.143 where: short stacking energy: -705.600 Base-Backbone interact. energy: -0.622 local terms energy: -754.234728 where: bonds (distance) C4'-P energy: -132.679 bonds (distance) P-C4' energy: -164.101 flat angles C4'-P-C4' energy: -157.561 flat angles P-C4'-P energy: -107.323 tors. eta vs tors. theta energy: -192.571 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2223.414214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.414214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.447572 (E_RNA) where: Base-Base interactions energy: -1540.485 where: short stacking energy: -643.089 Base-Backbone interact. energy: -1.286 local terms energy: -718.676241 where: bonds (distance) C4'-P energy: -138.680 bonds (distance) P-C4' energy: -149.207 flat angles C4'-P-C4' energy: -152.586 flat angles P-C4'-P energy: -98.667 tors. eta vs tors. theta energy: -179.537 Dist. restrs. and SS energy: 37.033 (S_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: 9 Temperature: 1.050000 Total energy: -2162.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.252170 (E_RNA) where: Base-Base interactions energy: -1480.999 where: short stacking energy: -646.129 Base-Backbone interact. energy: 0.098 local terms energy: -704.351140 where: bonds (distance) C4'-P energy: -127.688 bonds (distance) P-C4' energy: -137.746 flat angles C4'-P-C4' energy: -149.222 flat angles P-C4'-P energy: -107.943 tors. eta vs tors. theta energy: -181.752 Dist. restrs. and SS energy: 22.864 (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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -2033.714321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.714321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.128242 (E_RNA) where: Base-Base interactions energy: -1397.675 where: short stacking energy: -556.686 Base-Backbone interact. energy: -1.183 local terms energy: -653.269918 where: bonds (distance) C4'-P energy: -140.145 bonds (distance) P-C4' energy: -136.960 flat angles C4'-P-C4' energy: -139.211 flat angles P-C4'-P energy: -85.111 tors. eta vs tors. theta energy: -151.842 Dist. restrs. and SS energy: 18.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -2053.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.433233 (E_RNA) where: Base-Base interactions energy: -1431.713 where: short stacking energy: -563.964 Base-Backbone interact. energy: -0.350 local terms energy: -632.369967 where: bonds (distance) C4'-P energy: -122.449 bonds (distance) P-C4' energy: -132.022 flat angles C4'-P-C4' energy: -142.682 flat angles P-C4'-P energy: -85.810 tors. eta vs tors. theta energy: -149.407 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1898.714386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.714386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.828254 (E_RNA) where: Base-Base interactions energy: -1308.315 where: short stacking energy: -546.058 Base-Backbone interact. energy: -1.545 local terms energy: -608.967445 where: bonds (distance) C4'-P energy: -117.940 bonds (distance) P-C4' energy: -117.267 flat angles C4'-P-C4' energy: -143.660 flat angles P-C4'-P energy: -83.506 tors. eta vs tors. theta energy: -146.595 Dist. restrs. and SS energy: 20.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1840.043483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.043483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.513897 (E_RNA) where: Base-Base interactions energy: -1285.503 where: short stacking energy: -523.707 Base-Backbone interact. energy: -1.822 local terms energy: -586.188742 where: bonds (distance) C4'-P energy: -110.169 bonds (distance) P-C4' energy: -119.637 flat angles C4'-P-C4' energy: -143.128 flat angles P-C4'-P energy: -79.751 tors. eta vs tors. theta energy: -133.503 Dist. restrs. and SS energy: 33.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1613.448274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.448274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.754675 (E_RNA) where: Base-Base interactions energy: -1105.534 where: short stacking energy: -433.384 Base-Backbone interact. energy: -2.150 local terms energy: -545.069877 where: bonds (distance) C4'-P energy: -111.879 bonds (distance) P-C4' energy: -111.259 flat angles C4'-P-C4' energy: -143.815 flat angles P-C4'-P energy: -69.730 tors. eta vs tors. theta energy: -108.386 Dist. restrs. and SS energy: 39.306 (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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1733.668501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.668501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.929080 (E_RNA) where: Base-Base interactions energy: -1207.570 where: short stacking energy: -495.679 Base-Backbone interact. energy: 1.598 local terms energy: -552.956734 where: bonds (distance) C4'-P energy: -100.873 bonds (distance) P-C4' energy: -115.751 flat angles C4'-P-C4' energy: -121.867 flat angles P-C4'-P energy: -77.389 tors. eta vs tors. theta energy: -137.076 Dist. restrs. and SS energy: 25.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2418.562178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.562178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.293702 (E_RNA) where: Base-Base interactions energy: -1684.663 where: short stacking energy: -715.627 Base-Backbone interact. energy: 0.217 local terms energy: -747.848183 where: bonds (distance) C4'-P energy: -157.085 bonds (distance) P-C4' energy: -148.629 flat angles C4'-P-C4' energy: -153.596 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -192.962 Dist. restrs. and SS energy: 13.732 (S_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: 10 Temperature: 0.950000 Total energy: -2284.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.049430 (E_RNA) where: Base-Base interactions energy: -1557.915 where: short stacking energy: -642.864 Base-Backbone interact. energy: -2.682 local terms energy: -736.452853 where: bonds (distance) C4'-P energy: -157.453 bonds (distance) P-C4' energy: -158.417 flat angles C4'-P-C4' energy: -153.693 flat angles P-C4'-P energy: -94.489 tors. eta vs tors. theta energy: -172.401 Dist. restrs. and SS energy: 12.651 (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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2184.770929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.770929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.697120 (E_RNA) where: Base-Base interactions energy: -1537.880 where: short stacking energy: -636.886 Base-Backbone interact. energy: 1.428 local terms energy: -689.244889 where: bonds (distance) C4'-P energy: -139.567 bonds (distance) P-C4' energy: -129.639 flat angles C4'-P-C4' energy: -151.649 flat angles P-C4'-P energy: -91.858 tors. eta vs tors. theta energy: -176.532 Dist. restrs. and SS energy: 40.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2174.536773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.536773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.996117 (E_RNA) where: Base-Base interactions energy: -1501.193 where: short stacking energy: -667.248 Base-Backbone interact. energy: 0.543 local terms energy: -701.345501 where: bonds (distance) C4'-P energy: -134.359 bonds (distance) P-C4' energy: -129.747 flat angles C4'-P-C4' energy: -160.055 flat angles P-C4'-P energy: -92.361 tors. eta vs tors. theta energy: -184.824 Dist. restrs. and SS energy: 27.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2025.746759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.000102 (E_RNA) where: Base-Base interactions energy: -1419.066 where: short stacking energy: -563.728 Base-Backbone interact. energy: -2.551 local terms energy: -622.383541 where: bonds (distance) C4'-P energy: -114.926 bonds (distance) P-C4' energy: -118.746 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -102.403 tors. eta vs tors. theta energy: -145.710 Dist. restrs. and SS energy: 18.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -2069.433127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.433127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.621575 (E_RNA) where: Base-Base interactions energy: -1439.426 where: short stacking energy: -587.439 Base-Backbone interact. energy: 8.210 local terms energy: -657.405710 where: bonds (distance) C4'-P energy: -141.128 bonds (distance) P-C4' energy: -131.689 flat angles C4'-P-C4' energy: -136.260 flat angles P-C4'-P energy: -86.944 tors. eta vs tors. theta energy: -161.385 Dist. restrs. and SS energy: 19.188 (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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1955.319185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.319185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.281928 (E_RNA) where: Base-Base interactions energy: -1387.310 where: short stacking energy: -539.701 Base-Backbone interact. energy: 0.912 local terms energy: -582.883678 where: bonds (distance) C4'-P energy: -121.099 bonds (distance) P-C4' energy: -123.381 flat angles C4'-P-C4' energy: -128.144 flat angles P-C4'-P energy: -71.081 tors. eta vs tors. theta energy: -139.179 Dist. restrs. and SS energy: 13.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1859.650885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.650885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.733372 (E_RNA) where: Base-Base interactions energy: -1305.040 where: short stacking energy: -558.767 Base-Backbone interact. energy: 2.553 local terms energy: -582.246922 where: bonds (distance) C4'-P energy: -109.294 bonds (distance) P-C4' energy: -128.806 flat angles C4'-P-C4' energy: -116.284 flat angles P-C4'-P energy: -84.864 tors. eta vs tors. theta energy: -142.999 Dist. restrs. and SS energy: 25.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1776.329364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.329364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.637975 (E_RNA) where: Base-Base interactions energy: -1238.867 where: short stacking energy: -495.665 Base-Backbone interact. energy: -2.898 local terms energy: -566.873313 where: bonds (distance) C4'-P energy: -116.864 bonds (distance) P-C4' energy: -123.077 flat angles C4'-P-C4' energy: -96.235 flat angles P-C4'-P energy: -74.817 tors. eta vs tors. theta energy: -155.881 Dist. restrs. and SS energy: 32.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1547.997122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.997122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.159018 (E_RNA) where: Base-Base interactions energy: -1070.040 where: short stacking energy: -412.432 Base-Backbone interact. energy: 0.779 local terms energy: -520.897961 where: bonds (distance) C4'-P energy: -120.670 bonds (distance) P-C4' energy: -123.275 flat angles C4'-P-C4' energy: -118.353 flat angles P-C4'-P energy: -65.941 tors. eta vs tors. theta energy: -92.659 Dist. restrs. and SS energy: 42.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2424.326890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.326890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.944869 (E_RNA) where: Base-Base interactions energy: -1669.429 where: short stacking energy: -694.831 Base-Backbone interact. energy: -1.299 local terms energy: -770.216531 where: bonds (distance) C4'-P energy: -154.860 bonds (distance) P-C4' energy: -154.846 flat angles C4'-P-C4' energy: -167.686 flat angles P-C4'-P energy: -99.350 tors. eta vs tors. theta energy: -193.474 Dist. restrs. and SS energy: 16.618 (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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2334.722145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.722145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.235921 (E_RNA) where: Base-Base interactions energy: -1647.229 where: short stacking energy: -679.422 Base-Backbone interact. energy: 0.633 local terms energy: -702.639713 where: bonds (distance) C4'-P energy: -131.767 bonds (distance) P-C4' energy: -143.288 flat angles C4'-P-C4' energy: -151.104 flat angles P-C4'-P energy: -100.855 tors. eta vs tors. theta energy: -175.627 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2212.276834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.276834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.766704 (E_RNA) where: Base-Base interactions energy: -1535.774 where: short stacking energy: -647.004 Base-Backbone interact. energy: -4.926 local terms energy: -704.065954 where: bonds (distance) C4'-P energy: -133.632 bonds (distance) P-C4' energy: -134.615 flat angles C4'-P-C4' energy: -151.291 flat angles P-C4'-P energy: -99.975 tors. eta vs tors. theta energy: -184.553 Dist. restrs. and SS energy: 32.490 (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: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2190.753590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.753590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.203622 (E_RNA) where: Base-Base interactions energy: -1546.618 where: short stacking energy: -664.881 Base-Backbone interact. energy: -1.896 local terms energy: -659.689799 where: bonds (distance) C4'-P energy: -123.083 bonds (distance) P-C4' energy: -117.971 flat angles C4'-P-C4' energy: -149.019 flat angles P-C4'-P energy: -86.449 tors. eta vs tors. theta energy: -183.168 Dist. restrs. and SS energy: 17.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2049.555657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.555657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.937135 (E_RNA) where: Base-Base interactions energy: -1402.702 where: short stacking energy: -561.756 Base-Backbone interact. energy: -2.443 local terms energy: -660.792909 where: bonds (distance) C4'-P energy: -139.633 bonds (distance) P-C4' energy: -139.515 flat angles C4'-P-C4' energy: -152.747 flat angles P-C4'-P energy: -79.374 tors. eta vs tors. theta energy: -149.524 Dist. restrs. and SS energy: 16.381 (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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -2071.239989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.239989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.716553 (E_RNA) where: Base-Base interactions energy: -1471.608 where: short stacking energy: -622.027 Base-Backbone interact. energy: 1.410 local terms energy: -616.518524 where: bonds (distance) C4'-P energy: -117.430 bonds (distance) P-C4' energy: -122.884 flat angles C4'-P-C4' energy: -137.067 flat angles P-C4'-P energy: -68.740 tors. eta vs tors. theta energy: -170.397 Dist. restrs. and SS energy: 15.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1967.790771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.790771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.047231 (E_RNA) where: Base-Base interactions energy: -1377.580 where: short stacking energy: -535.184 Base-Backbone interact. energy: -1.538 local terms energy: -600.928813 where: bonds (distance) C4'-P energy: -110.131 bonds (distance) P-C4' energy: -129.964 flat angles C4'-P-C4' energy: -144.060 flat angles P-C4'-P energy: -89.362 tors. eta vs tors. theta energy: -127.411 Dist. restrs. and SS energy: 12.256 (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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1993.634846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.634846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.884493 (E_RNA) where: Base-Base interactions energy: -1376.607 where: short stacking energy: -562.205 Base-Backbone interact. energy: 0.347 local terms energy: -639.624824 where: bonds (distance) C4'-P energy: -142.821 bonds (distance) P-C4' energy: -140.868 flat angles C4'-P-C4' energy: -114.212 flat angles P-C4'-P energy: -85.991 tors. eta vs tors. theta energy: -155.732 Dist. restrs. and SS energy: 22.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1778.772968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.772968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.809736 (E_RNA) where: Base-Base interactions energy: -1245.938 where: short stacking energy: -508.762 Base-Backbone interact. energy: -2.880 local terms energy: -551.991878 where: bonds (distance) C4'-P energy: -116.571 bonds (distance) P-C4' energy: -116.760 flat angles C4'-P-C4' energy: -136.371 flat angles P-C4'-P energy: -58.252 tors. eta vs tors. theta energy: -124.037 Dist. restrs. and SS energy: 22.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1615.832095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.832095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.266915 (E_RNA) where: Base-Base interactions energy: -1131.557 where: short stacking energy: -452.113 Base-Backbone interact. energy: -1.216 local terms energy: -518.494674 where: bonds (distance) C4'-P energy: -102.045 bonds (distance) P-C4' energy: -123.640 flat angles C4'-P-C4' energy: -119.907 flat angles P-C4'-P energy: -62.335 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: 35.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2431.484475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.484475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.380746 (E_RNA) where: Base-Base interactions energy: -1706.503 where: short stacking energy: -708.863 Base-Backbone interact. energy: -0.065 local terms energy: -736.813528 where: bonds (distance) C4'-P energy: -131.800 bonds (distance) P-C4' energy: -142.425 flat angles C4'-P-C4' energy: -158.026 flat angles P-C4'-P energy: -116.966 tors. eta vs tors. theta energy: -187.596 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2366.956223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.956223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.743567 (E_RNA) where: Base-Base interactions energy: -1679.383 where: short stacking energy: -707.738 Base-Backbone interact. energy: -2.598 local terms energy: -699.762693 where: bonds (distance) C4'-P energy: -141.197 bonds (distance) P-C4' energy: -134.527 flat angles C4'-P-C4' energy: -156.040 flat angles P-C4'-P energy: -86.312 tors. eta vs tors. theta energy: -181.687 Dist. restrs. and SS energy: 14.787 (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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2355.975527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.975527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.458367 (E_RNA) where: Base-Base interactions energy: -1635.960 where: short stacking energy: -689.756 Base-Backbone interact. energy: 1.114 local terms energy: -732.612489 where: bonds (distance) C4'-P energy: -126.005 bonds (distance) P-C4' energy: -137.329 flat angles C4'-P-C4' energy: -162.505 flat angles P-C4'-P energy: -116.712 tors. eta vs tors. theta energy: -190.062 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2170.609404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.609404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.288055 (E_RNA) where: Base-Base interactions energy: -1524.951 where: short stacking energy: -651.950 Base-Backbone interact. energy: -4.108 local terms energy: -682.228809 where: bonds (distance) C4'-P energy: -127.746 bonds (distance) P-C4' energy: -124.274 flat angles C4'-P-C4' energy: -141.901 flat angles P-C4'-P energy: -98.766 tors. eta vs tors. theta energy: -189.542 Dist. restrs. and SS energy: 40.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2183.267034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.267034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.157964 (E_RNA) where: Base-Base interactions energy: -1517.425 where: short stacking energy: -645.292 Base-Backbone interact. energy: -0.958 local terms energy: -679.774234 where: bonds (distance) C4'-P energy: -129.678 bonds (distance) P-C4' energy: -125.317 flat angles C4'-P-C4' energy: -133.746 flat angles P-C4'-P energy: -97.676 tors. eta vs tors. theta energy: -193.357 Dist. restrs. and SS energy: 14.891 (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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -2035.732096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.732096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.489905 (E_RNA) where: Base-Base interactions energy: -1403.778 where: short stacking energy: -562.015 Base-Backbone interact. energy: -0.712 local terms energy: -652.000200 where: bonds (distance) C4'-P energy: -127.926 bonds (distance) P-C4' energy: -143.585 flat angles C4'-P-C4' energy: -137.499 flat angles P-C4'-P energy: -92.944 tors. eta vs tors. theta energy: -150.046 Dist. restrs. and SS energy: 20.758 (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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1984.554311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.554311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.844875 (E_RNA) where: Base-Base interactions energy: -1372.813 where: short stacking energy: -535.075 Base-Backbone interact. energy: -2.607 local terms energy: -629.425183 where: bonds (distance) C4'-P energy: -122.714 bonds (distance) P-C4' energy: -139.405 flat angles C4'-P-C4' energy: -141.406 flat angles P-C4'-P energy: -78.888 tors. eta vs tors. theta energy: -147.013 Dist. restrs. and SS energy: 20.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1971.870241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.870241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.278140 (E_RNA) where: Base-Base interactions energy: -1385.806 where: short stacking energy: -597.052 Base-Backbone interact. energy: 0.837 local terms energy: -605.308539 where: bonds (distance) C4'-P energy: -131.332 bonds (distance) P-C4' energy: -118.781 flat angles C4'-P-C4' energy: -112.813 flat angles P-C4'-P energy: -85.019 tors. eta vs tors. theta energy: -157.364 Dist. restrs. and SS energy: 18.408 (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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1851.869078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.869078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.257218 (E_RNA) where: Base-Base interactions energy: -1276.531 where: short stacking energy: -536.699 Base-Backbone interact. energy: -3.333 local terms energy: -600.393732 where: bonds (distance) C4'-P energy: -118.839 bonds (distance) P-C4' energy: -139.414 flat angles C4'-P-C4' energy: -122.392 flat angles P-C4'-P energy: -77.977 tors. eta vs tors. theta energy: -141.772 Dist. restrs. and SS energy: 28.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1567.135156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.135156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.643677 (E_RNA) where: Base-Base interactions energy: -1094.257 where: short stacking energy: -465.228 Base-Backbone interact. energy: 2.198 local terms energy: -519.584555 where: bonds (distance) C4'-P energy: -123.087 bonds (distance) P-C4' energy: -132.237 flat angles C4'-P-C4' energy: -117.955 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -105.614 Dist. restrs. and SS energy: 44.509 (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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2463.366767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.366767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.611599 (E_RNA) where: Base-Base interactions energy: -1710.127 where: short stacking energy: -709.884 Base-Backbone interact. energy: -2.591 local terms energy: -761.894009 where: bonds (distance) C4'-P energy: -159.408 bonds (distance) P-C4' energy: -167.223 flat angles C4'-P-C4' energy: -155.836 flat angles P-C4'-P energy: -92.321 tors. eta vs tors. theta energy: -187.107 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2351.282425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.282425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.201766 (E_RNA) where: Base-Base interactions energy: -1621.028 where: short stacking energy: -695.707 Base-Backbone interact. energy: -2.507 local terms energy: -740.667055 where: bonds (distance) C4'-P energy: -153.977 bonds (distance) P-C4' energy: -140.609 flat angles C4'-P-C4' energy: -157.960 flat angles P-C4'-P energy: -93.585 tors. eta vs tors. theta energy: -194.536 Dist. restrs. and SS energy: 12.919 (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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2317.286043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.286043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.137743 (E_RNA) where: Base-Base interactions energy: -1627.028 where: short stacking energy: -690.274 Base-Backbone interact. energy: -1.693 local terms energy: -703.416602 where: bonds (distance) C4'-P energy: -124.484 bonds (distance) P-C4' energy: -150.557 flat angles C4'-P-C4' energy: -160.682 flat angles P-C4'-P energy: -89.295 tors. eta vs tors. theta energy: -178.398 Dist. restrs. and SS energy: 14.852 (S_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: -2262.664396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.664396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.090681 (E_RNA) where: Base-Base interactions energy: -1578.183 where: short stacking energy: -686.319 Base-Backbone interact. energy: -3.034 local terms energy: -703.873492 where: bonds (distance) C4'-P energy: -143.261 bonds (distance) P-C4' energy: -126.027 flat angles C4'-P-C4' energy: -144.709 flat angles P-C4'-P energy: -92.799 tors. eta vs tors. theta energy: -197.077 Dist. restrs. and SS energy: 22.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2100.816724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.816724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.574763 (E_RNA) where: Base-Base interactions energy: -1455.954 where: short stacking energy: -593.570 Base-Backbone interact. energy: -3.291 local terms energy: -687.329529 where: bonds (distance) C4'-P energy: -143.776 bonds (distance) P-C4' energy: -141.589 flat angles C4'-P-C4' energy: -142.055 flat angles P-C4'-P energy: -88.449 tors. eta vs tors. theta energy: -171.460 Dist. restrs. and SS energy: 45.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2039.163765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.163765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.811366 (E_RNA) where: Base-Base interactions energy: -1433.327 where: short stacking energy: -573.943 Base-Backbone interact. energy: -0.562 local terms energy: -621.922789 where: bonds (distance) C4'-P energy: -118.961 bonds (distance) P-C4' energy: -137.580 flat angles C4'-P-C4' energy: -134.638 flat angles P-C4'-P energy: -78.399 tors. eta vs tors. theta energy: -152.345 Dist. restrs. and SS energy: 16.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1943.183659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.183659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.315381 (E_RNA) where: Base-Base interactions energy: -1385.404 where: short stacking energy: -560.642 Base-Backbone interact. energy: -1.910 local terms energy: -576.001675 where: bonds (distance) C4'-P energy: -109.836 bonds (distance) P-C4' energy: -114.982 flat angles C4'-P-C4' energy: -133.773 flat angles P-C4'-P energy: -68.215 tors. eta vs tors. theta energy: -149.195 Dist. restrs. and SS energy: 20.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1946.400547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.400547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.811806 (E_RNA) where: Base-Base interactions energy: -1385.971 where: short stacking energy: -548.760 Base-Backbone interact. energy: 0.005 local terms energy: -571.845612 where: bonds (distance) C4'-P energy: -98.639 bonds (distance) P-C4' energy: -130.989 flat angles C4'-P-C4' energy: -130.962 flat angles P-C4'-P energy: -63.691 tors. eta vs tors. theta energy: -147.564 Dist. restrs. and SS energy: 11.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1843.263722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.263722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.927292 (E_RNA) where: Base-Base interactions energy: -1292.811 where: short stacking energy: -509.374 Base-Backbone interact. energy: -1.461 local terms energy: -575.655016 where: bonds (distance) C4'-P energy: -112.583 bonds (distance) P-C4' energy: -113.075 flat angles C4'-P-C4' energy: -125.322 flat angles P-C4'-P energy: -86.515 tors. eta vs tors. theta energy: -138.159 Dist. restrs. and SS energy: 26.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1651.424814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.424814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.266616 (E_RNA) where: Base-Base interactions energy: -1192.530 where: short stacking energy: -482.146 Base-Backbone interact. energy: -0.768 local terms energy: -493.968779 where: bonds (distance) C4'-P energy: -109.866 bonds (distance) P-C4' energy: -114.150 flat angles C4'-P-C4' energy: -83.851 flat angles P-C4'-P energy: -63.338 tors. eta vs tors. theta energy: -122.764 Dist. restrs. and SS energy: 35.842 (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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2469.107825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.107825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.592325 (E_RNA) where: Base-Base interactions energy: -1732.104 where: short stacking energy: -738.780 Base-Backbone interact. energy: -5.257 local terms energy: -747.231956 where: bonds (distance) C4'-P energy: -136.622 bonds (distance) P-C4' energy: -143.855 flat angles C4'-P-C4' energy: -161.119 flat angles P-C4'-P energy: -105.322 tors. eta vs tors. theta energy: -200.314 Dist. restrs. and SS energy: 15.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2371.152244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.152244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.644058 (E_RNA) where: Base-Base interactions energy: -1655.304 where: short stacking energy: -683.372 Base-Backbone interact. energy: -6.093 local terms energy: -724.246706 where: bonds (distance) C4'-P energy: -135.320 bonds (distance) P-C4' energy: -155.663 flat angles C4'-P-C4' energy: -150.559 flat angles P-C4'-P energy: -96.946 tors. eta vs tors. theta energy: -185.758 Dist. restrs. and SS energy: 14.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2352.733613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.733613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.413350 (E_RNA) where: Base-Base interactions energy: -1672.504 where: short stacking energy: -706.337 Base-Backbone interact. energy: -1.607 local terms energy: -695.302671 where: bonds (distance) C4'-P energy: -119.430 bonds (distance) P-C4' energy: -142.568 flat angles C4'-P-C4' energy: -149.408 flat angles P-C4'-P energy: -100.029 tors. eta vs tors. theta energy: -183.868 Dist. restrs. and SS energy: 16.680 (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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2254.107357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.107357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.839861 (E_RNA) where: Base-Base interactions energy: -1576.875 where: short stacking energy: -680.489 Base-Backbone interact. energy: 2.540 local terms energy: -696.504700 where: bonds (distance) C4'-P energy: -121.677 bonds (distance) P-C4' energy: -131.560 flat angles C4'-P-C4' energy: -146.470 flat angles P-C4'-P energy: -106.641 tors. eta vs tors. theta energy: -190.157 Dist. restrs. and SS energy: 16.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2147.313596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.313596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.759309 (E_RNA) where: Base-Base interactions energy: -1524.923 where: short stacking energy: -635.861 Base-Backbone interact. energy: -2.006 local terms energy: -651.830790 where: bonds (distance) C4'-P energy: -110.373 bonds (distance) P-C4' energy: -148.979 flat angles C4'-P-C4' energy: -143.104 flat angles P-C4'-P energy: -81.512 tors. eta vs tors. theta energy: -167.863 Dist. restrs. and SS energy: 31.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2113.516525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.516525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.579978 (E_RNA) where: Base-Base interactions energy: -1485.908 where: short stacking energy: -599.854 Base-Backbone interact. energy: -0.552 local terms energy: -642.120849 where: bonds (distance) C4'-P energy: -138.134 bonds (distance) P-C4' energy: -129.065 flat angles C4'-P-C4' energy: -147.585 flat angles P-C4'-P energy: -75.151 tors. eta vs tors. theta energy: -152.186 Dist. restrs. and SS energy: 15.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -2088.269180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.269180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.835970 (E_RNA) where: Base-Base interactions energy: -1470.797 where: short stacking energy: -591.095 Base-Backbone interact. energy: -0.739 local terms energy: -625.299855 where: bonds (distance) C4'-P energy: -114.066 bonds (distance) P-C4' energy: -140.184 flat angles C4'-P-C4' energy: -121.492 flat angles P-C4'-P energy: -83.427 tors. eta vs tors. theta energy: -166.131 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1995.893636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.893636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.405315 (E_RNA) where: Base-Base interactions energy: -1414.908 where: short stacking energy: -559.154 Base-Backbone interact. energy: -2.174 local terms energy: -592.322516 where: bonds (distance) C4'-P energy: -121.750 bonds (distance) P-C4' energy: -117.297 flat angles C4'-P-C4' energy: -131.166 flat angles P-C4'-P energy: -67.799 tors. eta vs tors. theta energy: -154.312 Dist. restrs. and SS energy: 13.512 (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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1879.565204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.565204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.871015 (E_RNA) where: Base-Base interactions energy: -1336.299 where: short stacking energy: -517.902 Base-Backbone interact. energy: -0.971 local terms energy: -564.600829 where: bonds (distance) C4'-P energy: -119.679 bonds (distance) P-C4' energy: -118.292 flat angles C4'-P-C4' energy: -110.866 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -141.647 Dist. restrs. and SS energy: 22.306 (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: 14 Temperature: 1.350000 Total energy: -1654.899803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.899803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.444368 (E_RNA) where: Base-Base interactions energy: -1163.858 where: short stacking energy: -487.915 Base-Backbone interact. energy: 0.264 local terms energy: -523.850807 where: bonds (distance) C4'-P energy: -104.999 bonds (distance) P-C4' energy: -112.687 flat angles C4'-P-C4' energy: -115.955 flat angles P-C4'-P energy: -65.252 tors. eta vs tors. theta energy: -124.958 Dist. restrs. and SS energy: 32.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2487.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.990161 (E_RNA) where: Base-Base interactions energy: -1720.888 where: short stacking energy: -701.791 Base-Backbone interact. energy: -3.128 local terms energy: -775.974277 where: bonds (distance) C4'-P energy: -145.359 bonds (distance) P-C4' energy: -156.711 flat angles C4'-P-C4' energy: -167.093 flat angles P-C4'-P energy: -109.591 tors. eta vs tors. theta energy: -197.221 Dist. restrs. and SS energy: 12.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2468.208173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.208173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.406418 (E_RNA) where: Base-Base interactions energy: -1741.578 where: short stacking energy: -743.150 Base-Backbone interact. energy: 6.385 local terms energy: -741.213137 where: bonds (distance) C4'-P energy: -136.951 bonds (distance) P-C4' energy: -142.323 flat angles C4'-P-C4' energy: -156.304 flat angles P-C4'-P energy: -100.756 tors. eta vs tors. theta energy: -204.878 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2312.071143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.071143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.412261 (E_RNA) where: Base-Base interactions energy: -1613.501 where: short stacking energy: -671.733 Base-Backbone interact. energy: -1.518 local terms energy: -714.392639 where: bonds (distance) C4'-P energy: -141.470 bonds (distance) P-C4' energy: -135.950 flat angles C4'-P-C4' energy: -153.216 flat angles P-C4'-P energy: -95.052 tors. eta vs tors. theta energy: -188.705 Dist. restrs. and SS energy: 17.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2256.529931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.529931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.222318 (E_RNA) where: Base-Base interactions energy: -1603.078 where: short stacking energy: -701.090 Base-Backbone interact. energy: -2.512 local terms energy: -663.632185 where: bonds (distance) C4'-P energy: -124.817 bonds (distance) P-C4' energy: -119.231 flat angles C4'-P-C4' energy: -144.936 flat angles P-C4'-P energy: -76.521 tors. eta vs tors. theta energy: -198.126 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2180.664552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.664552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.844757 (E_RNA) where: Base-Base interactions energy: -1516.776 where: short stacking energy: -638.348 Base-Backbone interact. energy: 0.440 local terms energy: -700.508286 where: bonds (distance) C4'-P energy: -143.484 bonds (distance) P-C4' energy: -146.235 flat angles C4'-P-C4' energy: -138.012 flat angles P-C4'-P energy: -89.164 tors. eta vs tors. theta energy: -183.614 Dist. restrs. and SS energy: 36.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2189.265760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.265760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.423640 (E_RNA) where: Base-Base interactions energy: -1518.332 where: short stacking energy: -627.606 Base-Backbone interact. energy: -1.419 local terms energy: -682.672453 where: bonds (distance) C4'-P energy: -132.514 bonds (distance) P-C4' energy: -140.728 flat angles C4'-P-C4' energy: -139.206 flat angles P-C4'-P energy: -89.525 tors. eta vs tors. theta energy: -180.699 Dist. restrs. and SS energy: 13.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -2053.711120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.711120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.203685 (E_RNA) where: Base-Base interactions energy: -1447.232 where: short stacking energy: -603.661 Base-Backbone interact. energy: -0.757 local terms energy: -625.215412 where: bonds (distance) C4'-P energy: -115.096 bonds (distance) P-C4' energy: -123.979 flat angles C4'-P-C4' energy: -136.012 flat angles P-C4'-P energy: -86.230 tors. eta vs tors. theta energy: -163.899 Dist. restrs. and SS energy: 19.493 (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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -2016.929803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.929803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.512289 (E_RNA) where: Base-Base interactions energy: -1430.009 where: short stacking energy: -572.015 Base-Backbone interact. energy: -2.941 local terms energy: -594.562679 where: bonds (distance) C4'-P energy: -131.298 bonds (distance) P-C4' energy: -106.197 flat angles C4'-P-C4' energy: -139.801 flat angles P-C4'-P energy: -68.573 tors. eta vs tors. theta energy: -148.694 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1870.628731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.628731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.452575 (E_RNA) where: Base-Base interactions energy: -1323.997 where: short stacking energy: -568.112 Base-Backbone interact. energy: -0.678 local terms energy: -565.777744 where: bonds (distance) C4'-P energy: -96.704 bonds (distance) P-C4' energy: -110.572 flat angles C4'-P-C4' energy: -132.713 flat angles P-C4'-P energy: -74.132 tors. eta vs tors. theta energy: -151.657 Dist. restrs. and SS energy: 19.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1734.175284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.175284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.040067 (E_RNA) where: Base-Base interactions energy: -1232.503 where: short stacking energy: -497.965 Base-Backbone interact. energy: 2.839 local terms energy: -527.376376 where: bonds (distance) C4'-P energy: -98.200 bonds (distance) P-C4' energy: -109.263 flat angles C4'-P-C4' energy: -120.746 flat angles P-C4'-P energy: -71.019 tors. eta vs tors. theta energy: -128.149 Dist. restrs. and SS energy: 22.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2545.588294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.588294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.722592 (E_RNA) where: Base-Base interactions energy: -1781.921 where: short stacking energy: -749.382 Base-Backbone interact. energy: -1.654 local terms energy: -777.148083 where: bonds (distance) C4'-P energy: -149.473 bonds (distance) P-C4' energy: -156.619 flat angles C4'-P-C4' energy: -166.777 flat angles P-C4'-P energy: -107.001 tors. eta vs tors. theta energy: -197.279 Dist. restrs. and SS energy: 15.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2471.374763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.374763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.773135 (E_RNA) where: Base-Base interactions energy: -1745.768 where: short stacking energy: -732.747 Base-Backbone interact. energy: -0.276 local terms energy: -733.729597 where: bonds (distance) C4'-P energy: -128.875 bonds (distance) P-C4' energy: -144.925 flat angles C4'-P-C4' energy: -162.211 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -200.746 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2314.383306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.628939 (E_RNA) where: Base-Base interactions energy: -1640.256 where: short stacking energy: -694.263 Base-Backbone interact. energy: -1.190 local terms energy: -688.182921 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -138.465 flat angles C4'-P-C4' energy: -157.492 flat angles P-C4'-P energy: -85.776 tors. eta vs tors. theta energy: -186.027 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2272.773496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.773496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.027427 (E_RNA) where: Base-Base interactions energy: -1579.498 where: short stacking energy: -682.403 Base-Backbone interact. energy: -2.942 local terms energy: -710.587539 where: bonds (distance) C4'-P energy: -135.597 bonds (distance) P-C4' energy: -129.489 flat angles C4'-P-C4' energy: -143.593 flat angles P-C4'-P energy: -100.872 tors. eta vs tors. theta energy: -201.036 Dist. restrs. and SS energy: 20.254 (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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2302.244675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.244675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.605155 (E_RNA) where: Base-Base interactions energy: -1614.861 where: short stacking energy: -695.460 Base-Backbone interact. energy: -2.795 local terms energy: -694.949227 where: bonds (distance) C4'-P energy: -131.156 bonds (distance) P-C4' energy: -135.991 flat angles C4'-P-C4' energy: -154.556 flat angles P-C4'-P energy: -89.731 tors. eta vs tors. theta energy: -183.515 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2150.564515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.564515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.630787 (E_RNA) where: Base-Base interactions energy: -1533.817 where: short stacking energy: -648.538 Base-Backbone interact. energy: 2.980 local terms energy: -643.794226 where: bonds (distance) C4'-P energy: -128.995 bonds (distance) P-C4' energy: -97.174 flat angles C4'-P-C4' energy: -152.241 flat angles P-C4'-P energy: -73.820 tors. eta vs tors. theta energy: -191.564 Dist. restrs. and SS energy: 24.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -2033.157560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.157560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.030096 (E_RNA) where: Base-Base interactions energy: -1455.114 where: short stacking energy: -585.793 Base-Backbone interact. energy: 0.665 local terms energy: -600.581180 where: bonds (distance) C4'-P energy: -112.270 bonds (distance) P-C4' energy: -135.867 flat angles C4'-P-C4' energy: -105.310 flat angles P-C4'-P energy: -83.470 tors. eta vs tors. theta energy: -163.664 Dist. restrs. and SS energy: 21.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1950.534876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.534876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.758812 (E_RNA) where: Base-Base interactions energy: -1377.009 where: short stacking energy: -531.041 Base-Backbone interact. energy: 2.166 local terms energy: -592.915943 where: bonds (distance) C4'-P energy: -128.919 bonds (distance) P-C4' energy: -128.799 flat angles C4'-P-C4' energy: -111.138 flat angles P-C4'-P energy: -81.533 tors. eta vs tors. theta energy: -142.527 Dist. restrs. and SS energy: 17.224 (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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1903.898480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.898480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.579994 (E_RNA) where: Base-Base interactions energy: -1315.100 where: short stacking energy: -541.970 Base-Backbone interact. energy: -3.666 local terms energy: -599.814425 where: bonds (distance) C4'-P energy: -102.660 bonds (distance) P-C4' energy: -124.117 flat angles C4'-P-C4' energy: -128.866 flat angles P-C4'-P energy: -87.606 tors. eta vs tors. theta energy: -156.565 Dist. restrs. and SS energy: 14.682 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1789.726347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.726347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.262932 (E_RNA) where: Base-Base interactions energy: -1230.701 where: short stacking energy: -488.529 Base-Backbone interact. energy: -2.029 local terms energy: -576.533215 where: bonds (distance) C4'-P energy: -113.567 bonds (distance) P-C4' energy: -130.641 flat angles C4'-P-C4' energy: -127.103 flat angles P-C4'-P energy: -69.958 tors. eta vs tors. theta energy: -135.265 Dist. restrs. and SS energy: 19.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2559.621075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.621075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.409432 (E_RNA) where: Base-Base interactions energy: -1797.018 where: short stacking energy: -762.319 Base-Backbone interact. energy: -1.276 local terms energy: -777.115529 where: bonds (distance) C4'-P energy: -158.426 bonds (distance) P-C4' energy: -148.591 flat angles C4'-P-C4' energy: -168.608 flat angles P-C4'-P energy: -112.754 tors. eta vs tors. theta energy: -188.737 Dist. restrs. and SS energy: 15.788 (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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2488.111477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.111477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.942999 (E_RNA) where: Base-Base interactions energy: -1762.755 where: short stacking energy: -706.624 Base-Backbone interact. energy: -0.937 local terms energy: -733.250968 where: bonds (distance) C4'-P energy: -136.540 bonds (distance) P-C4' energy: -133.132 flat angles C4'-P-C4' energy: -159.637 flat angles P-C4'-P energy: -102.835 tors. eta vs tors. theta energy: -201.106 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2332.302012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.302012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.130202 (E_RNA) where: Base-Base interactions energy: -1626.304 where: short stacking energy: -689.697 Base-Backbone interact. energy: -2.312 local terms energy: -716.514289 where: bonds (distance) C4'-P energy: -141.965 bonds (distance) P-C4' energy: -134.045 flat angles C4'-P-C4' energy: -147.677 flat angles P-C4'-P energy: -99.879 tors. eta vs tors. theta energy: -192.948 Dist. restrs. and SS energy: 12.828 (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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2332.946037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.946037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.757483 (E_RNA) where: Base-Base interactions energy: -1638.384 where: short stacking energy: -696.597 Base-Backbone interact. energy: -1.781 local terms energy: -699.593375 where: bonds (distance) C4'-P energy: -135.152 bonds (distance) P-C4' energy: -128.977 flat angles C4'-P-C4' energy: -156.516 flat angles P-C4'-P energy: -88.065 tors. eta vs tors. theta energy: -190.884 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2209.550009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.550009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.317823 (E_RNA) where: Base-Base interactions energy: -1545.550 where: short stacking energy: -639.033 Base-Backbone interact. energy: -4.413 local terms energy: -671.355102 where: bonds (distance) C4'-P energy: -128.153 bonds (distance) P-C4' energy: -148.047 flat angles C4'-P-C4' energy: -139.516 flat angles P-C4'-P energy: -75.918 tors. eta vs tors. theta energy: -179.721 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2144.393012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.393012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.625467 (E_RNA) where: Base-Base interactions energy: -1516.424 where: short stacking energy: -604.010 Base-Backbone interact. energy: 1.565 local terms energy: -650.766161 where: bonds (distance) C4'-P energy: -114.856 bonds (distance) P-C4' energy: -125.336 flat angles C4'-P-C4' energy: -145.062 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -182.061 Dist. restrs. and SS energy: 21.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -2059.973867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.973867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.687140 (E_RNA) where: Base-Base interactions energy: -1469.162 where: short stacking energy: -594.695 Base-Backbone interact. energy: -2.709 local terms energy: -606.816131 where: bonds (distance) C4'-P energy: -105.841 bonds (distance) P-C4' energy: -119.678 flat angles C4'-P-C4' energy: -130.235 flat angles P-C4'-P energy: -86.025 tors. eta vs tors. theta energy: -165.037 Dist. restrs. and SS energy: 18.713 (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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -2016.675832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.169339 (E_RNA) where: Base-Base interactions energy: -1410.568 where: short stacking energy: -580.913 Base-Backbone interact. energy: 1.496 local terms energy: -625.096586 where: bonds (distance) C4'-P energy: -105.361 bonds (distance) P-C4' energy: -130.932 flat angles C4'-P-C4' energy: -146.138 flat angles P-C4'-P energy: -95.867 tors. eta vs tors. theta energy: -146.798 Dist. restrs. and SS energy: 17.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1871.562777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.562777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.560682 (E_RNA) where: Base-Base interactions energy: -1312.078 where: short stacking energy: -552.169 Base-Backbone interact. energy: -2.870 local terms energy: -577.612091 where: bonds (distance) C4'-P energy: -109.381 bonds (distance) P-C4' energy: -105.532 flat angles C4'-P-C4' energy: -136.673 flat angles P-C4'-P energy: -89.350 tors. eta vs tors. theta energy: -136.676 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1881.683532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.683532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.485436 (E_RNA) where: Base-Base interactions energy: -1324.773 where: short stacking energy: -542.065 Base-Backbone interact. energy: 1.461 local terms energy: -568.173231 where: bonds (distance) C4'-P energy: -119.990 bonds (distance) P-C4' energy: -113.560 flat angles C4'-P-C4' energy: -106.282 flat angles P-C4'-P energy: -68.675 tors. eta vs tors. theta energy: -159.666 Dist. restrs. and SS energy: 9.802 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2530.057373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.057373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.859526 (E_RNA) where: Base-Base interactions energy: -1749.416 where: short stacking energy: -741.250 Base-Backbone interact. energy: 0.462 local terms energy: -796.905443 where: bonds (distance) C4'-P energy: -138.541 bonds (distance) P-C4' energy: -165.123 flat angles C4'-P-C4' energy: -177.467 flat angles P-C4'-P energy: -107.555 tors. eta vs tors. theta energy: -208.219 Dist. restrs. and SS energy: 15.802 (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: 18 Temperature: 0.950000 Total energy: -2485.827315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.827315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.642968 (E_RNA) where: Base-Base interactions energy: -1773.902 where: short stacking energy: -738.396 Base-Backbone interact. energy: -3.951 local terms energy: -715.790039 where: bonds (distance) C4'-P energy: -131.545 bonds (distance) P-C4' energy: -136.886 flat angles C4'-P-C4' energy: -156.948 flat angles P-C4'-P energy: -89.284 tors. eta vs tors. theta energy: -201.128 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2431.919469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.919469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.832180 (E_RNA) where: Base-Base interactions energy: -1720.168 where: short stacking energy: -732.750 Base-Backbone interact. energy: -0.767 local terms energy: -721.897836 where: bonds (distance) C4'-P energy: -139.682 bonds (distance) P-C4' energy: -134.570 flat angles C4'-P-C4' energy: -159.127 flat angles P-C4'-P energy: -90.669 tors. eta vs tors. theta energy: -197.849 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2288.053722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.053722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.138449 (E_RNA) where: Base-Base interactions energy: -1595.134 where: short stacking energy: -653.064 Base-Backbone interact. energy: -3.294 local terms energy: -705.710403 where: bonds (distance) C4'-P energy: -138.951 bonds (distance) P-C4' energy: -127.355 flat angles C4'-P-C4' energy: -173.788 flat angles P-C4'-P energy: -87.617 tors. eta vs tors. theta energy: -177.999 Dist. restrs. and SS energy: 16.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2203.522510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.522510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.899101 (E_RNA) where: Base-Base interactions energy: -1548.685 where: short stacking energy: -655.351 Base-Backbone interact. energy: 0.723 local terms energy: -674.936895 where: bonds (distance) C4'-P energy: -131.162 bonds (distance) P-C4' energy: -110.211 flat angles C4'-P-C4' energy: -159.551 flat angles P-C4'-P energy: -82.121 tors. eta vs tors. theta energy: -191.891 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2121.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.045662 (E_RNA) where: Base-Base interactions energy: -1499.695 where: short stacking energy: -615.024 Base-Backbone interact. energy: -1.470 local terms energy: -638.880007 where: bonds (distance) C4'-P energy: -123.547 bonds (distance) P-C4' energy: -129.386 flat angles C4'-P-C4' energy: -135.292 flat angles P-C4'-P energy: -80.501 tors. eta vs tors. theta energy: -170.155 Dist. restrs. and SS energy: 18.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2034.851178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.851178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.625508 (E_RNA) where: Base-Base interactions energy: -1419.765 where: short stacking energy: -584.613 Base-Backbone interact. energy: -0.326 local terms energy: -638.534555 where: bonds (distance) C4'-P energy: -118.017 bonds (distance) P-C4' energy: -113.453 flat angles C4'-P-C4' energy: -136.606 flat angles P-C4'-P energy: -105.108 tors. eta vs tors. theta energy: -165.350 Dist. restrs. and SS energy: 23.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -2039.710738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.710738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.613805 (E_RNA) where: Base-Base interactions energy: -1418.415 where: short stacking energy: -573.706 Base-Backbone interact. energy: 6.857 local terms energy: -636.055209 where: bonds (distance) C4'-P energy: -116.881 bonds (distance) P-C4' energy: -140.900 flat angles C4'-P-C4' energy: -133.087 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -162.714 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -2059.977276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.977276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.657639 (E_RNA) where: Base-Base interactions energy: -1433.858 where: short stacking energy: -577.611 Base-Backbone interact. energy: -4.024 local terms energy: -631.775293 where: bonds (distance) C4'-P energy: -113.044 bonds (distance) P-C4' energy: -133.553 flat angles C4'-P-C4' energy: -145.525 flat angles P-C4'-P energy: -76.955 tors. eta vs tors. theta energy: -162.698 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1856.189513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.189513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.874793 (E_RNA) where: Base-Base interactions energy: -1322.941 where: short stacking energy: -579.441 Base-Backbone interact. energy: -3.383 local terms energy: -554.550842 where: bonds (distance) C4'-P energy: -100.457 bonds (distance) P-C4' energy: -105.104 flat angles C4'-P-C4' energy: -127.152 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -166.067 Dist. restrs. and SS energy: 24.685 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2525.042773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.042773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.612750 (E_RNA) where: Base-Base interactions energy: -1788.418 where: short stacking energy: -744.623 Base-Backbone interact. energy: -0.575 local terms energy: -750.619906 where: bonds (distance) C4'-P energy: -132.668 bonds (distance) P-C4' energy: -150.797 flat angles C4'-P-C4' energy: -165.864 flat angles P-C4'-P energy: -108.760 tors. eta vs tors. theta energy: -192.532 Dist. restrs. and SS energy: 14.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2514.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.405219 (E_RNA) where: Base-Base interactions energy: -1771.061 where: short stacking energy: -720.608 Base-Backbone interact. energy: -3.626 local terms energy: -745.718348 where: bonds (distance) C4'-P energy: -136.393 bonds (distance) P-C4' energy: -141.909 flat angles C4'-P-C4' energy: -159.490 flat angles P-C4'-P energy: -97.241 tors. eta vs tors. theta energy: -210.686 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2423.080449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.080449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.179365 (E_RNA) where: Base-Base interactions energy: -1683.058 where: short stacking energy: -710.954 Base-Backbone interact. energy: -6.144 local terms energy: -747.977462 where: bonds (distance) C4'-P energy: -142.017 bonds (distance) P-C4' energy: -139.503 flat angles C4'-P-C4' energy: -152.804 flat angles P-C4'-P energy: -108.135 tors. eta vs tors. theta energy: -205.518 Dist. restrs. and SS energy: 14.099 (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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2266.808844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.808844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.992100 (E_RNA) where: Base-Base interactions energy: -1569.002 where: short stacking energy: -656.046 Base-Backbone interact. energy: -2.243 local terms energy: -709.747164 where: bonds (distance) C4'-P energy: -140.297 bonds (distance) P-C4' energy: -140.307 flat angles C4'-P-C4' energy: -138.530 flat angles P-C4'-P energy: -100.191 tors. eta vs tors. theta energy: -190.423 Dist. restrs. and SS energy: 14.183 (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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2249.272042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.272042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.276991 (E_RNA) where: Base-Base interactions energy: -1570.755 where: short stacking energy: -631.242 Base-Backbone interact. energy: -0.287 local terms energy: -684.235338 where: bonds (distance) C4'-P energy: -126.519 bonds (distance) P-C4' energy: -129.643 flat angles C4'-P-C4' energy: -152.663 flat angles P-C4'-P energy: -93.408 tors. eta vs tors. theta energy: -182.003 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2133.005959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.005959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.884679 (E_RNA) where: Base-Base interactions energy: -1480.765 where: short stacking energy: -621.394 Base-Backbone interact. energy: 0.617 local terms energy: -672.736938 where: bonds (distance) C4'-P energy: -119.873 bonds (distance) P-C4' energy: -137.615 flat angles C4'-P-C4' energy: -147.868 flat angles P-C4'-P energy: -82.601 tors. eta vs tors. theta energy: -184.779 Dist. restrs. and SS energy: 19.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2049.131367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.131367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.392586 (E_RNA) where: Base-Base interactions energy: -1418.817 where: short stacking energy: -613.352 Base-Backbone interact. energy: 1.867 local terms energy: -649.442569 where: bonds (distance) C4'-P energy: -124.892 bonds (distance) P-C4' energy: -142.241 flat angles C4'-P-C4' energy: -142.097 flat angles P-C4'-P energy: -78.206 tors. eta vs tors. theta energy: -162.006 Dist. restrs. and SS energy: 17.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -2110.552844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.552844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.481597 (E_RNA) where: Base-Base interactions energy: -1496.708 where: short stacking energy: -639.146 Base-Backbone interact. energy: 1.290 local terms energy: -623.063403 where: bonds (distance) C4'-P energy: -92.319 bonds (distance) P-C4' energy: -129.155 flat angles C4'-P-C4' energy: -145.508 flat angles P-C4'-P energy: -86.602 tors. eta vs tors. theta energy: -169.480 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1969.605826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.605826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.485278 (E_RNA) where: Base-Base interactions energy: -1388.554 where: short stacking energy: -572.836 Base-Backbone interact. energy: -2.038 local terms energy: -592.892978 where: bonds (distance) C4'-P energy: -120.690 bonds (distance) P-C4' energy: -132.363 flat angles C4'-P-C4' energy: -131.502 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -148.949 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1852.689799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.689799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.951392 (E_RNA) where: Base-Base interactions energy: -1316.983 where: short stacking energy: -533.268 Base-Backbone interact. energy: -1.710 local terms energy: -559.258638 where: bonds (distance) C4'-P energy: -132.557 bonds (distance) P-C4' energy: -81.892 flat angles C4'-P-C4' energy: -118.860 flat angles P-C4'-P energy: -70.046 tors. eta vs tors. theta energy: -155.905 Dist. restrs. and SS energy: 25.262 (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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2543.065442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.917630 (E_RNA) where: Base-Base interactions energy: -1789.504 where: short stacking energy: -726.768 Base-Backbone interact. energy: -0.488 local terms energy: -769.925840 where: bonds (distance) C4'-P energy: -147.806 bonds (distance) P-C4' energy: -149.648 flat angles C4'-P-C4' energy: -168.522 flat angles P-C4'-P energy: -108.719 tors. eta vs tors. theta energy: -195.230 Dist. restrs. and SS energy: 16.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2512.227032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.227032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.635778 (E_RNA) where: Base-Base interactions energy: -1754.505 where: short stacking energy: -765.158 Base-Backbone interact. energy: -1.783 local terms energy: -763.348152 where: bonds (distance) C4'-P energy: -136.764 bonds (distance) P-C4' energy: -148.121 flat angles C4'-P-C4' energy: -153.419 flat angles P-C4'-P energy: -115.262 tors. eta vs tors. theta energy: -209.783 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2414.857556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.857556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.785754 (E_RNA) where: Base-Base interactions energy: -1718.455 where: short stacking energy: -720.705 Base-Backbone interact. energy: -1.926 local terms energy: -708.404188 where: bonds (distance) C4'-P energy: -133.446 bonds (distance) P-C4' energy: -130.642 flat angles C4'-P-C4' energy: -154.306 flat angles P-C4'-P energy: -96.054 tors. eta vs tors. theta energy: -193.956 Dist. restrs. and SS energy: 13.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2244.257235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.257235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.813463 (E_RNA) where: Base-Base interactions energy: -1554.103 where: short stacking energy: -657.126 Base-Backbone interact. energy: -0.190 local terms energy: -705.521227 where: bonds (distance) C4'-P energy: -130.264 bonds (distance) P-C4' energy: -160.891 flat angles C4'-P-C4' energy: -155.476 flat angles P-C4'-P energy: -67.904 tors. eta vs tors. theta energy: -190.987 Dist. restrs. and SS energy: 15.556 (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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2262.228058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.228058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.580594 (E_RNA) where: Base-Base interactions energy: -1594.912 where: short stacking energy: -679.689 Base-Backbone interact. energy: 0.136 local terms energy: -676.804623 where: bonds (distance) C4'-P energy: -129.368 bonds (distance) P-C4' energy: -126.485 flat angles C4'-P-C4' energy: -148.476 flat angles P-C4'-P energy: -86.701 tors. eta vs tors. theta energy: -185.775 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2188.269363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.269363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.708517 (E_RNA) where: Base-Base interactions energy: -1542.111 where: short stacking energy: -622.812 Base-Backbone interact. energy: 0.774 local terms energy: -663.371803 where: bonds (distance) C4'-P energy: -137.671 bonds (distance) P-C4' energy: -127.479 flat angles C4'-P-C4' energy: -139.070 flat angles P-C4'-P energy: -77.828 tors. eta vs tors. theta energy: -181.324 Dist. restrs. and SS energy: 16.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2088.399681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.399681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.831045 (E_RNA) where: Base-Base interactions energy: -1458.971 where: short stacking energy: -590.579 Base-Backbone interact. energy: -3.231 local terms energy: -645.629102 where: bonds (distance) C4'-P energy: -124.754 bonds (distance) P-C4' energy: -120.818 flat angles C4'-P-C4' energy: -145.208 flat angles P-C4'-P energy: -85.392 tors. eta vs tors. theta energy: -169.458 Dist. restrs. and SS energy: 19.431 (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: 20 Temperature: 1.250000 Total energy: -2100.829689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.829689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.336399 (E_RNA) where: Base-Base interactions energy: -1494.583 where: short stacking energy: -613.552 Base-Backbone interact. energy: 0.635 local terms energy: -613.389016 where: bonds (distance) C4'-P energy: -100.797 bonds (distance) P-C4' energy: -117.988 flat angles C4'-P-C4' energy: -135.089 flat angles P-C4'-P energy: -88.514 tors. eta vs tors. theta energy: -171.001 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -2015.464167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.464167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.012001 (E_RNA) where: Base-Base interactions energy: -1427.439 where: short stacking energy: -578.877 Base-Backbone interact. energy: -3.464 local terms energy: -601.108966 where: bonds (distance) C4'-P energy: -128.672 bonds (distance) P-C4' energy: -100.519 flat angles C4'-P-C4' energy: -137.199 flat angles P-C4'-P energy: -74.746 tors. eta vs tors. theta energy: -159.973 Dist. restrs. and SS energy: 16.548 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1833.426825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.426825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.452108 (E_RNA) where: Base-Base interactions energy: -1314.651 where: short stacking energy: -526.368 Base-Backbone interact. energy: -0.518 local terms energy: -536.283120 where: bonds (distance) C4'-P energy: -101.326 bonds (distance) P-C4' energy: -106.415 flat angles C4'-P-C4' energy: -116.220 flat angles P-C4'-P energy: -71.537 tors. eta vs tors. theta energy: -140.785 Dist. restrs. and SS energy: 18.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2584.686164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.686164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.680467 (E_RNA) where: Base-Base interactions energy: -1828.722 where: short stacking energy: -750.258 Base-Backbone interact. energy: -1.671 local terms energy: -769.287241 where: bonds (distance) C4'-P energy: -160.066 bonds (distance) P-C4' energy: -142.963 flat angles C4'-P-C4' energy: -159.736 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -212.491 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2543.381103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.381103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.052837 (E_RNA) where: Base-Base interactions energy: -1782.856 where: short stacking energy: -766.101 Base-Backbone interact. energy: -2.266 local terms energy: -764.931053 where: bonds (distance) C4'-P energy: -152.661 bonds (distance) P-C4' energy: -135.582 flat angles C4'-P-C4' energy: -162.683 flat angles P-C4'-P energy: -86.895 tors. eta vs tors. theta energy: -227.110 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2441.853179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.853179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.854376 (E_RNA) where: Base-Base interactions energy: -1708.584 where: short stacking energy: -733.528 Base-Backbone interact. energy: -0.470 local terms energy: -744.800870 where: bonds (distance) C4'-P energy: -137.137 bonds (distance) P-C4' energy: -144.722 flat angles C4'-P-C4' energy: -154.778 flat angles P-C4'-P energy: -99.700 tors. eta vs tors. theta energy: -208.463 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2312.258907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.258907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.758246 (E_RNA) where: Base-Base interactions energy: -1661.407 where: short stacking energy: -679.620 Base-Backbone interact. energy: -0.660 local terms energy: -661.691740 where: bonds (distance) C4'-P energy: -122.252 bonds (distance) P-C4' energy: -129.085 flat angles C4'-P-C4' energy: -154.757 flat angles P-C4'-P energy: -75.177 tors. eta vs tors. theta energy: -180.421 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2229.084196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.084196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.657363 (E_RNA) where: Base-Base interactions energy: -1554.805 where: short stacking energy: -650.527 Base-Backbone interact. energy: -1.781 local terms energy: -688.071490 where: bonds (distance) C4'-P energy: -120.273 bonds (distance) P-C4' energy: -144.496 flat angles C4'-P-C4' energy: -145.440 flat angles P-C4'-P energy: -94.210 tors. eta vs tors. theta energy: -183.652 Dist. restrs. and SS energy: 15.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2206.029588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.029588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.879728 (E_RNA) where: Base-Base interactions energy: -1528.667 where: short stacking energy: -650.057 Base-Backbone interact. energy: -2.341 local terms energy: -690.871500 where: bonds (distance) C4'-P energy: -126.979 bonds (distance) P-C4' energy: -145.217 flat angles C4'-P-C4' energy: -136.812 flat angles P-C4'-P energy: -91.918 tors. eta vs tors. theta energy: -189.946 Dist. restrs. and SS energy: 15.850 (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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2171.796095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.796095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.459993 (E_RNA) where: Base-Base interactions energy: -1502.864 where: short stacking energy: -633.614 Base-Backbone interact. energy: -2.079 local terms energy: -683.516618 where: bonds (distance) C4'-P energy: -137.582 bonds (distance) P-C4' energy: -137.106 flat angles C4'-P-C4' energy: -139.633 flat angles P-C4'-P energy: -90.682 tors. eta vs tors. theta energy: -178.513 Dist. restrs. and SS energy: 16.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -2060.440381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.440381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.915062 (E_RNA) where: Base-Base interactions energy: -1455.659 where: short stacking energy: -578.765 Base-Backbone interact. energy: 5.783 local terms energy: -618.039530 where: bonds (distance) C4'-P energy: -121.252 bonds (distance) P-C4' energy: -112.264 flat angles C4'-P-C4' energy: -143.951 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -165.545 Dist. restrs. and SS energy: 7.475 (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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -2043.062053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.062053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.581066 (E_RNA) where: Base-Base interactions energy: -1433.488 where: short stacking energy: -577.833 Base-Backbone interact. energy: -0.530 local terms energy: -622.562248 where: bonds (distance) C4'-P energy: -126.137 bonds (distance) P-C4' energy: -127.969 flat angles C4'-P-C4' energy: -118.602 flat angles P-C4'-P energy: -85.517 tors. eta vs tors. theta energy: -164.337 Dist. restrs. and SS energy: 13.519 (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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1743.568090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.568090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.669359 (E_RNA) where: Base-Base interactions energy: -1239.216 where: short stacking energy: -489.883 Base-Backbone interact. energy: 2.233 local terms energy: -533.686865 where: bonds (distance) C4'-P energy: -124.975 bonds (distance) P-C4' energy: -92.805 flat angles C4'-P-C4' energy: -103.873 flat angles P-C4'-P energy: -86.407 tors. eta vs tors. theta energy: -125.626 Dist. restrs. and SS energy: 27.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2566.282650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.282650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.154241 (E_RNA) where: Base-Base interactions energy: -1824.155 where: short stacking energy: -752.535 Base-Backbone interact. energy: 3.073 local terms energy: -757.072579 where: bonds (distance) C4'-P energy: -136.012 bonds (distance) P-C4' energy: -145.488 flat angles C4'-P-C4' energy: -156.395 flat angles P-C4'-P energy: -114.517 tors. eta vs tors. theta energy: -204.661 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2548.685160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.685160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.144997 (E_RNA) where: Base-Base interactions energy: -1796.813 where: short stacking energy: -783.509 Base-Backbone interact. energy: 2.459 local terms energy: -763.791512 where: bonds (distance) C4'-P energy: -139.997 bonds (distance) P-C4' energy: -143.277 flat angles C4'-P-C4' energy: -162.181 flat angles P-C4'-P energy: -100.681 tors. eta vs tors. theta energy: -217.656 Dist. restrs. and SS energy: 9.460 (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: 22 Temperature: 1.000000 Total energy: -2416.822684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.822684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.528755 (E_RNA) where: Base-Base interactions energy: -1710.145 where: short stacking energy: -718.522 Base-Backbone interact. energy: 4.580 local terms energy: -721.963345 where: bonds (distance) C4'-P energy: -148.127 bonds (distance) P-C4' energy: -118.276 flat angles C4'-P-C4' energy: -151.614 flat angles P-C4'-P energy: -98.385 tors. eta vs tors. theta energy: -205.562 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2352.794653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.794653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.879906 (E_RNA) where: Base-Base interactions energy: -1671.322 where: short stacking energy: -685.891 Base-Backbone interact. energy: -3.100 local terms energy: -685.457257 where: bonds (distance) C4'-P energy: -142.957 bonds (distance) P-C4' energy: -111.207 flat angles C4'-P-C4' energy: -148.179 flat angles P-C4'-P energy: -98.371 tors. eta vs tors. theta energy: -184.744 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2231.975803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.975803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.361022 (E_RNA) where: Base-Base interactions energy: -1558.324 where: short stacking energy: -681.760 Base-Backbone interact. energy: -0.754 local terms energy: -690.283675 where: bonds (distance) C4'-P energy: -129.118 bonds (distance) P-C4' energy: -127.758 flat angles C4'-P-C4' energy: -148.328 flat angles P-C4'-P energy: -95.765 tors. eta vs tors. theta energy: -189.315 Dist. restrs. and SS energy: 17.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2200.995568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.995568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.712373 (E_RNA) where: Base-Base interactions energy: -1530.374 where: short stacking energy: -649.917 Base-Backbone interact. energy: -0.882 local terms energy: -679.455880 where: bonds (distance) C4'-P energy: -131.391 bonds (distance) P-C4' energy: -118.341 flat angles C4'-P-C4' energy: -154.816 flat angles P-C4'-P energy: -84.776 tors. eta vs tors. theta energy: -190.131 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2201.055788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.055788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.730102 (E_RNA) where: Base-Base interactions energy: -1529.978 where: short stacking energy: -623.971 Base-Backbone interact. energy: -4.169 local terms energy: -682.582931 where: bonds (distance) C4'-P energy: -140.338 bonds (distance) P-C4' energy: -133.183 flat angles C4'-P-C4' energy: -141.055 flat angles P-C4'-P energy: -94.665 tors. eta vs tors. theta energy: -173.341 Dist. restrs. and SS energy: 15.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -2055.472513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.472513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.759538 (E_RNA) where: Base-Base interactions energy: -1449.147 where: short stacking energy: -587.640 Base-Backbone interact. energy: -1.533 local terms energy: -612.080150 where: bonds (distance) C4'-P energy: -111.452 bonds (distance) P-C4' energy: -130.857 flat angles C4'-P-C4' energy: -123.903 flat angles P-C4'-P energy: -80.162 tors. eta vs tors. theta energy: -165.706 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -2047.363893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.363893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.839631 (E_RNA) where: Base-Base interactions energy: -1474.156 where: short stacking energy: -595.117 Base-Backbone interact. energy: 3.719 local terms energy: -589.402275 where: bonds (distance) C4'-P energy: -117.115 bonds (distance) P-C4' energy: -92.762 flat angles C4'-P-C4' energy: -135.791 flat angles P-C4'-P energy: -74.629 tors. eta vs tors. theta energy: -169.105 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1816.440917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.440917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.866830 (E_RNA) where: Base-Base interactions energy: -1276.451 where: short stacking energy: -528.940 Base-Backbone interact. energy: -0.340 local terms energy: -563.075308 where: bonds (distance) C4'-P energy: -102.132 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -139.869 flat angles P-C4'-P energy: -76.444 tors. eta vs tors. theta energy: -134.710 Dist. restrs. and SS energy: 23.426 (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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2578.723060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.723060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.889524 (E_RNA) where: Base-Base interactions energy: -1798.657 where: short stacking energy: -760.312 Base-Backbone interact. energy: -1.773 local terms energy: -795.459014 where: bonds (distance) C4'-P energy: -134.427 bonds (distance) P-C4' energy: -149.042 flat angles C4'-P-C4' energy: -182.959 flat angles P-C4'-P energy: -121.735 tors. eta vs tors. theta energy: -207.297 Dist. restrs. and SS energy: 17.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2564.717937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.717937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.929428 (E_RNA) where: Base-Base interactions energy: -1802.182 where: short stacking energy: -769.073 Base-Backbone interact. energy: -2.379 local terms energy: -766.367825 where: bonds (distance) C4'-P energy: -128.740 bonds (distance) P-C4' energy: -152.355 flat angles C4'-P-C4' energy: -151.879 flat angles P-C4'-P energy: -110.417 tors. eta vs tors. theta energy: -222.976 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2390.978356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.978356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.584794 (E_RNA) where: Base-Base interactions energy: -1663.115 where: short stacking energy: -727.910 Base-Backbone interact. energy: -3.285 local terms energy: -738.185064 where: bonds (distance) C4'-P energy: -156.833 bonds (distance) P-C4' energy: -144.664 flat angles C4'-P-C4' energy: -147.622 flat angles P-C4'-P energy: -88.459 tors. eta vs tors. theta energy: -200.608 Dist. restrs. and SS energy: 13.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2409.821812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.821812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.448416 (E_RNA) where: Base-Base interactions energy: -1687.596 where: short stacking energy: -700.264 Base-Backbone interact. energy: -1.230 local terms energy: -724.622554 where: bonds (distance) C4'-P energy: -130.194 bonds (distance) P-C4' energy: -127.976 flat angles C4'-P-C4' energy: -162.754 flat angles P-C4'-P energy: -105.541 tors. eta vs tors. theta energy: -198.157 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2208.013387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.013387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.901950 (E_RNA) where: Base-Base interactions energy: -1553.078 where: short stacking energy: -660.304 Base-Backbone interact. energy: -0.890 local terms energy: -675.934626 where: bonds (distance) C4'-P energy: -113.092 bonds (distance) P-C4' energy: -140.951 flat angles C4'-P-C4' energy: -139.521 flat angles P-C4'-P energy: -91.394 tors. eta vs tors. theta energy: -190.978 Dist. restrs. and SS energy: 21.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2271.581356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.221466 (E_RNA) where: Base-Base interactions energy: -1604.559 where: short stacking energy: -673.676 Base-Backbone interact. energy: -0.802 local terms energy: -680.859901 where: bonds (distance) C4'-P energy: -119.176 bonds (distance) P-C4' energy: -121.835 flat angles C4'-P-C4' energy: -163.237 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: -196.208 Dist. restrs. and SS energy: 14.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2096.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.607548 (E_RNA) where: Base-Base interactions energy: -1469.276 where: short stacking energy: -616.437 Base-Backbone interact. energy: -2.001 local terms energy: -644.330663 where: bonds (distance) C4'-P energy: -112.331 bonds (distance) P-C4' energy: -130.749 flat angles C4'-P-C4' energy: -148.385 flat angles P-C4'-P energy: -81.948 tors. eta vs tors. theta energy: -170.918 Dist. restrs. and SS energy: 18.949 (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: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -2076.957102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.957102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.940040 (E_RNA) where: Base-Base interactions energy: -1463.747 where: short stacking energy: -584.770 Base-Backbone interact. energy: 1.804 local terms energy: -619.996926 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -141.407 flat angles C4'-P-C4' energy: -136.571 flat angles P-C4'-P energy: -81.922 tors. eta vs tors. theta energy: -160.133 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: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -2021.128623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.128623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.959470 (E_RNA) where: Base-Base interactions energy: -1444.454 where: short stacking energy: -590.273 Base-Backbone interact. energy: 4.450 local terms energy: -598.955274 where: bonds (distance) C4'-P energy: -94.852 bonds (distance) P-C4' energy: -118.937 flat angles C4'-P-C4' energy: -128.146 flat angles P-C4'-P energy: -83.749 tors. eta vs tors. theta energy: -173.270 Dist. restrs. and SS energy: 17.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1930.898846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.898846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.384343 (E_RNA) where: Base-Base interactions energy: -1400.014 where: short stacking energy: -538.752 Base-Backbone interact. energy: -3.260 local terms energy: -542.110115 where: bonds (distance) C4'-P energy: -95.710 bonds (distance) P-C4' energy: -113.191 flat angles C4'-P-C4' energy: -116.659 flat angles P-C4'-P energy: -76.467 tors. eta vs tors. theta energy: -140.083 Dist. restrs. and SS energy: 14.485 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2605.362490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.362490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.144040 (E_RNA) where: Base-Base interactions energy: -1834.813 where: short stacking energy: -776.594 Base-Backbone interact. energy: -1.317 local terms energy: -776.013560 where: bonds (distance) C4'-P energy: -145.097 bonds (distance) P-C4' energy: -150.320 flat angles C4'-P-C4' energy: -158.222 flat angles P-C4'-P energy: -102.748 tors. eta vs tors. theta energy: -219.626 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2536.400848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.400848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.636949 (E_RNA) where: Base-Base interactions energy: -1789.821 where: short stacking energy: -737.311 Base-Backbone interact. energy: -2.595 local terms energy: -759.221651 where: bonds (distance) C4'-P energy: -123.872 bonds (distance) P-C4' energy: -146.792 flat angles C4'-P-C4' energy: -172.709 flat angles P-C4'-P energy: -107.737 tors. eta vs tors. theta energy: -208.112 Dist. restrs. and SS energy: 15.236 (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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2521.646607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.646607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.510550 (E_RNA) where: Base-Base interactions energy: -1767.975 where: short stacking energy: -759.492 Base-Backbone interact. energy: -1.696 local terms energy: -756.840260 where: bonds (distance) C4'-P energy: -137.896 bonds (distance) P-C4' energy: -134.188 flat angles C4'-P-C4' energy: -164.465 flat angles P-C4'-P energy: -102.893 tors. eta vs tors. theta energy: -217.398 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2372.055607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.055607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.624443 (E_RNA) where: Base-Base interactions energy: -1659.017 where: short stacking energy: -696.350 Base-Backbone interact. energy: 3.191 local terms energy: -725.798741 where: bonds (distance) C4'-P energy: -123.187 bonds (distance) P-C4' energy: -147.083 flat angles C4'-P-C4' energy: -157.664 flat angles P-C4'-P energy: -102.952 tors. eta vs tors. theta energy: -194.912 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2382.096441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.096441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.404670 (E_RNA) where: Base-Base interactions energy: -1687.247 where: short stacking energy: -689.685 Base-Backbone interact. energy: -2.797 local terms energy: -703.360807 where: bonds (distance) C4'-P energy: -135.857 bonds (distance) P-C4' energy: -132.084 flat angles C4'-P-C4' energy: -142.850 flat angles P-C4'-P energy: -89.855 tors. eta vs tors. theta energy: -202.715 Dist. restrs. and SS energy: 11.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2149.089700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.089700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.366536 (E_RNA) where: Base-Base interactions energy: -1507.987 where: short stacking energy: -628.914 Base-Backbone interact. energy: -2.454 local terms energy: -660.925444 where: bonds (distance) C4'-P energy: -131.997 bonds (distance) P-C4' energy: -121.377 flat angles C4'-P-C4' energy: -157.805 flat angles P-C4'-P energy: -77.298 tors. eta vs tors. theta energy: -172.448 Dist. restrs. and SS energy: 22.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2098.670257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.670257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.081360 (E_RNA) where: Base-Base interactions energy: -1462.163 where: short stacking energy: -589.303 Base-Backbone interact. energy: -0.793 local terms energy: -653.124932 where: bonds (distance) C4'-P energy: -111.149 bonds (distance) P-C4' energy: -148.137 flat angles C4'-P-C4' energy: -135.777 flat angles P-C4'-P energy: -91.939 tors. eta vs tors. theta energy: -166.122 Dist. restrs. and SS energy: 17.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2110.717051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.717051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.502890 (E_RNA) where: Base-Base interactions energy: -1510.912 where: short stacking energy: -603.823 Base-Backbone interact. energy: -2.983 local terms energy: -607.607575 where: bonds (distance) C4'-P energy: -104.397 bonds (distance) P-C4' energy: -129.764 flat angles C4'-P-C4' energy: -127.944 flat angles P-C4'-P energy: -85.485 tors. eta vs tors. theta energy: -160.017 Dist. restrs. and SS energy: 10.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1957.790636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.790636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.313949 (E_RNA) where: Base-Base interactions energy: -1412.171 where: short stacking energy: -585.421 Base-Backbone interact. energy: 0.618 local terms energy: -561.761469 where: bonds (distance) C4'-P energy: -117.526 bonds (distance) P-C4' energy: -115.138 flat angles C4'-P-C4' energy: -119.983 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -147.261 Dist. restrs. and SS energy: 15.523 (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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1869.057029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.057029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.606076 (E_RNA) where: Base-Base interactions energy: -1326.791 where: short stacking energy: -552.648 Base-Backbone interact. energy: 0.994 local terms energy: -562.808530 where: bonds (distance) C4'-P energy: -112.220 bonds (distance) P-C4' energy: -100.031 flat angles C4'-P-C4' energy: -119.555 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -152.088 Dist. restrs. and SS energy: 19.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2609.429987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.429987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.146584 (E_RNA) where: Base-Base interactions energy: -1794.425 where: short stacking energy: -773.479 Base-Backbone interact. energy: -0.692 local terms energy: -823.028813 where: bonds (distance) C4'-P energy: -148.128 bonds (distance) P-C4' energy: -155.616 flat angles C4'-P-C4' energy: -164.723 flat angles P-C4'-P energy: -123.438 tors. eta vs tors. theta energy: -231.124 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2505.008522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.008522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.758093 (E_RNA) where: Base-Base interactions energy: -1732.490 where: short stacking energy: -731.444 Base-Backbone interact. energy: -1.268 local terms energy: -780.999704 where: bonds (distance) C4'-P energy: -135.746 bonds (distance) P-C4' energy: -148.423 flat angles C4'-P-C4' energy: -160.182 flat angles P-C4'-P energy: -117.551 tors. eta vs tors. theta energy: -219.098 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2504.314638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.314638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.450483 (E_RNA) where: Base-Base interactions energy: -1758.545 where: short stacking energy: -761.463 Base-Backbone interact. energy: -3.185 local terms energy: -745.720862 where: bonds (distance) C4'-P energy: -134.714 bonds (distance) P-C4' energy: -131.866 flat angles C4'-P-C4' energy: -152.845 flat angles P-C4'-P energy: -108.918 tors. eta vs tors. theta energy: -217.378 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2379.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.864941 (E_RNA) where: Base-Base interactions energy: -1668.359 where: short stacking energy: -726.925 Base-Backbone interact. energy: -3.147 local terms energy: -721.359086 where: bonds (distance) C4'-P energy: -133.033 bonds (distance) P-C4' energy: -130.475 flat angles C4'-P-C4' energy: -150.980 flat angles P-C4'-P energy: -101.860 tors. eta vs tors. theta energy: -205.010 Dist. restrs. and SS energy: 13.684 (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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2319.796265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.796265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.841963 (E_RNA) where: Base-Base interactions energy: -1634.760 where: short stacking energy: -669.934 Base-Backbone interact. energy: -2.440 local terms energy: -695.641812 where: bonds (distance) C4'-P energy: -140.136 bonds (distance) P-C4' energy: -130.135 flat angles C4'-P-C4' energy: -145.149 flat angles P-C4'-P energy: -87.783 tors. eta vs tors. theta energy: -192.438 Dist. restrs. and SS energy: 13.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2157.675349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.675349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.919941 (E_RNA) where: Base-Base interactions energy: -1498.674 where: short stacking energy: -641.981 Base-Backbone interact. energy: 1.673 local terms energy: -672.919201 where: bonds (distance) C4'-P energy: -119.575 bonds (distance) P-C4' energy: -135.308 flat angles C4'-P-C4' energy: -131.609 flat angles P-C4'-P energy: -101.009 tors. eta vs tors. theta energy: -185.418 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2044.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.101701 (E_RNA) where: Base-Base interactions energy: -1438.784 where: short stacking energy: -582.159 Base-Backbone interact. energy: 9.467 local terms energy: -637.784663 where: bonds (distance) C4'-P energy: -128.070 bonds (distance) P-C4' energy: -126.764 flat angles C4'-P-C4' energy: -140.206 flat angles P-C4'-P energy: -81.529 tors. eta vs tors. theta energy: -161.217 Dist. restrs. and SS energy: 22.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2146.093846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.093846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.913074 (E_RNA) where: Base-Base interactions energy: -1479.283 where: short stacking energy: -613.943 Base-Backbone interact. energy: -2.951 local terms energy: -672.678209 where: bonds (distance) C4'-P energy: -120.154 bonds (distance) P-C4' energy: -130.808 flat angles C4'-P-C4' energy: -142.682 flat angles P-C4'-P energy: -93.547 tors. eta vs tors. theta energy: -185.487 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -2022.835267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.135237 (E_RNA) where: Base-Base interactions energy: -1431.667 where: short stacking energy: -599.460 Base-Backbone interact. energy: -1.473 local terms energy: -608.994811 where: bonds (distance) C4'-P energy: -120.161 bonds (distance) P-C4' energy: -131.693 flat angles C4'-P-C4' energy: -112.554 flat angles P-C4'-P energy: -85.686 tors. eta vs tors. theta energy: -158.901 Dist. restrs. and SS energy: 19.300 (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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1905.332974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.332974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.204549 (E_RNA) where: Base-Base interactions energy: -1392.515 where: short stacking energy: -527.664 Base-Backbone interact. energy: 1.613 local terms energy: -532.302313 where: bonds (distance) C4'-P energy: -115.055 bonds (distance) P-C4' energy: -97.767 flat angles C4'-P-C4' energy: -108.409 flat angles P-C4'-P energy: -59.899 tors. eta vs tors. theta energy: -151.171 Dist. restrs. and SS energy: 17.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2629.163536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.163536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.999061 (E_RNA) where: Base-Base interactions energy: -1822.841 where: short stacking energy: -796.950 Base-Backbone interact. energy: -0.241 local terms energy: -812.916715 where: bonds (distance) C4'-P energy: -151.608 bonds (distance) P-C4' energy: -145.963 flat angles C4'-P-C4' energy: -167.473 flat angles P-C4'-P energy: -118.399 tors. eta vs tors. theta energy: -229.473 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2451.961068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.961068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.578596 (E_RNA) where: Base-Base interactions energy: -1709.722 where: short stacking energy: -703.521 Base-Backbone interact. energy: -3.524 local terms energy: -751.331758 where: bonds (distance) C4'-P energy: -142.078 bonds (distance) P-C4' energy: -153.254 flat angles C4'-P-C4' energy: -150.762 flat angles P-C4'-P energy: -105.553 tors. eta vs tors. theta energy: -199.684 Dist. restrs. and SS energy: 12.618 (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: 26 Temperature: 1.000000 Total energy: -2499.169576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.169576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.400970 (E_RNA) where: Base-Base interactions energy: -1740.104 where: short stacking energy: -726.170 Base-Backbone interact. energy: 1.742 local terms energy: -764.038561 where: bonds (distance) C4'-P energy: -152.312 bonds (distance) P-C4' energy: -152.002 flat angles C4'-P-C4' energy: -160.949 flat angles P-C4'-P energy: -98.244 tors. eta vs tors. theta energy: -200.532 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2364.611386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.611386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.646620 (E_RNA) where: Base-Base interactions energy: -1666.532 where: short stacking energy: -697.854 Base-Backbone interact. energy: -2.407 local terms energy: -706.708253 where: bonds (distance) C4'-P energy: -134.826 bonds (distance) P-C4' energy: -143.308 flat angles C4'-P-C4' energy: -145.053 flat angles P-C4'-P energy: -94.180 tors. eta vs tors. theta energy: -189.341 Dist. restrs. and SS energy: 11.035 (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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2378.903751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.903751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.439793 (E_RNA) where: Base-Base interactions energy: -1660.089 where: short stacking energy: -721.994 Base-Backbone interact. energy: -3.257 local terms energy: -732.093842 where: bonds (distance) C4'-P energy: -130.993 bonds (distance) P-C4' energy: -145.064 flat angles C4'-P-C4' energy: -149.089 flat angles P-C4'-P energy: -96.216 tors. eta vs tors. theta energy: -210.731 Dist. restrs. and SS energy: 16.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2195.709510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.709510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.180050 (E_RNA) where: Base-Base interactions energy: -1534.770 where: short stacking energy: -650.835 Base-Backbone interact. energy: -2.981 local terms energy: -674.428469 where: bonds (distance) C4'-P energy: -136.306 bonds (distance) P-C4' energy: -120.661 flat angles C4'-P-C4' energy: -155.936 flat angles P-C4'-P energy: -75.998 tors. eta vs tors. theta energy: -185.527 Dist. restrs. and SS energy: 16.471 (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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2180.352011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.352011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.098967 (E_RNA) where: Base-Base interactions energy: -1519.459 where: short stacking energy: -622.388 Base-Backbone interact. energy: 3.348 local terms energy: -671.988243 where: bonds (distance) C4'-P energy: -121.661 bonds (distance) P-C4' energy: -132.654 flat angles C4'-P-C4' energy: -128.336 flat angles P-C4'-P energy: -101.335 tors. eta vs tors. theta energy: -188.002 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -2022.413565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.413565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.006967 (E_RNA) where: Base-Base interactions energy: -1413.682 where: short stacking energy: -612.456 Base-Backbone interact. energy: 0.777 local terms energy: -636.102207 where: bonds (distance) C4'-P energy: -127.317 bonds (distance) P-C4' energy: -105.931 flat angles C4'-P-C4' energy: -136.198 flat angles P-C4'-P energy: -89.385 tors. eta vs tors. theta energy: -177.272 Dist. restrs. and SS energy: 26.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1986.245869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.245869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.877210 (E_RNA) where: Base-Base interactions energy: -1386.368 where: short stacking energy: -570.145 Base-Backbone interact. energy: 0.640 local terms energy: -614.148612 where: bonds (distance) C4'-P energy: -123.065 bonds (distance) P-C4' energy: -110.527 flat angles C4'-P-C4' energy: -123.027 flat angles P-C4'-P energy: -94.099 tors. eta vs tors. theta energy: -163.431 Dist. restrs. and SS energy: 13.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1842.034112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.034112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.544499 (E_RNA) where: Base-Base interactions energy: -1295.098 where: short stacking energy: -518.327 Base-Backbone interact. energy: -3.703 local terms energy: -564.743231 where: bonds (distance) C4'-P energy: -116.795 bonds (distance) P-C4' energy: -112.639 flat angles C4'-P-C4' energy: -110.738 flat angles P-C4'-P energy: -80.261 tors. eta vs tors. theta energy: -144.310 Dist. restrs. and SS energy: 21.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2615.717518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.479364 (E_RNA) where: Base-Base interactions energy: -1805.933 where: short stacking energy: -785.320 Base-Backbone interact. energy: -2.531 local terms energy: -813.015364 where: bonds (distance) C4'-P energy: -156.378 bonds (distance) P-C4' energy: -145.675 flat angles C4'-P-C4' energy: -168.223 flat angles P-C4'-P energy: -117.755 tors. eta vs tors. theta energy: -224.984 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2600.862682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.862682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.563468 (E_RNA) where: Base-Base interactions energy: -1845.732 where: short stacking energy: -772.712 Base-Backbone interact. energy: -3.377 local terms energy: -755.454927 where: bonds (distance) C4'-P energy: -127.045 bonds (distance) P-C4' energy: -134.944 flat angles C4'-P-C4' energy: -161.514 flat angles P-C4'-P energy: -107.150 tors. eta vs tors. theta energy: -224.802 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2464.164520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.164520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.815481 (E_RNA) where: Base-Base interactions energy: -1742.786 where: short stacking energy: -717.741 Base-Backbone interact. energy: -3.179 local terms energy: -730.850139 where: bonds (distance) C4'-P energy: -125.320 bonds (distance) P-C4' energy: -136.103 flat angles C4'-P-C4' energy: -158.266 flat angles P-C4'-P energy: -103.955 tors. eta vs tors. theta energy: -207.205 Dist. restrs. and SS energy: 12.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2411.023592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.023592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.578750 (E_RNA) where: Base-Base interactions energy: -1693.779 where: short stacking energy: -726.371 Base-Backbone interact. energy: -1.355 local terms energy: -731.444620 where: bonds (distance) C4'-P energy: -146.913 bonds (distance) P-C4' energy: -134.100 flat angles C4'-P-C4' energy: -153.790 flat angles P-C4'-P energy: -99.233 tors. eta vs tors. theta energy: -197.408 Dist. restrs. and SS energy: 15.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2413.174930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.174930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.481076 (E_RNA) where: Base-Base interactions energy: -1688.933 where: short stacking energy: -694.696 Base-Backbone interact. energy: -3.949 local terms energy: -729.598984 where: bonds (distance) C4'-P energy: -135.845 bonds (distance) P-C4' energy: -135.455 flat angles C4'-P-C4' energy: -148.407 flat angles P-C4'-P energy: -95.248 tors. eta vs tors. theta energy: -214.644 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2264.490436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.490436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.065104 (E_RNA) where: Base-Base interactions energy: -1599.552 where: short stacking energy: -666.978 Base-Backbone interact. energy: 5.035 local terms energy: -676.547723 where: bonds (distance) C4'-P energy: -132.938 bonds (distance) P-C4' energy: -131.604 flat angles C4'-P-C4' energy: -153.611 flat angles P-C4'-P energy: -83.542 tors. eta vs tors. theta energy: -174.852 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2136.675133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.675133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.474021 (E_RNA) where: Base-Base interactions energy: -1509.430 where: short stacking energy: -643.352 Base-Backbone interact. energy: -1.835 local terms energy: -638.209154 where: bonds (distance) C4'-P energy: -110.855 bonds (distance) P-C4' energy: -102.068 flat angles C4'-P-C4' energy: -153.631 flat angles P-C4'-P energy: -92.605 tors. eta vs tors. theta energy: -179.051 Dist. restrs. and SS energy: 12.799 (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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2037.082711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.082711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.063899 (E_RNA) where: Base-Base interactions energy: -1434.093 where: short stacking energy: -582.629 Base-Backbone interact. energy: -0.607 local terms energy: -623.363425 where: bonds (distance) C4'-P energy: -115.033 bonds (distance) P-C4' energy: -135.136 flat angles C4'-P-C4' energy: -148.045 flat angles P-C4'-P energy: -73.949 tors. eta vs tors. theta energy: -151.200 Dist. restrs. and SS energy: 20.981 (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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -2001.754567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.754567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.222886 (E_RNA) where: Base-Base interactions energy: -1433.656 where: short stacking energy: -593.009 Base-Backbone interact. energy: 2.176 local terms energy: -584.742040 where: bonds (distance) C4'-P energy: -101.315 bonds (distance) P-C4' energy: -120.522 flat angles C4'-P-C4' energy: -129.862 flat angles P-C4'-P energy: -69.422 tors. eta vs tors. theta energy: -163.621 Dist. restrs. and SS energy: 14.468 (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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1862.322278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.322278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.105136 (E_RNA) where: Base-Base interactions energy: -1329.474 where: short stacking energy: -547.750 Base-Backbone interact. energy: -0.191 local terms energy: -555.440349 where: bonds (distance) C4'-P energy: -85.805 bonds (distance) P-C4' energy: -102.369 flat angles C4'-P-C4' energy: -131.725 flat angles P-C4'-P energy: -92.715 tors. eta vs tors. theta energy: -142.827 Dist. restrs. and SS energy: 22.783 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2638.299348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.299348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.251402 (E_RNA) where: Base-Base interactions energy: -1836.417 where: short stacking energy: -790.258 Base-Backbone interact. energy: -1.584 local terms energy: -802.249971 where: bonds (distance) C4'-P energy: -141.808 bonds (distance) P-C4' energy: -155.698 flat angles C4'-P-C4' energy: -160.806 flat angles P-C4'-P energy: -120.363 tors. eta vs tors. theta energy: -223.576 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2565.404782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.404782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.709337 (E_RNA) where: Base-Base interactions energy: -1764.844 where: short stacking energy: -743.818 Base-Backbone interact. energy: -0.982 local terms energy: -804.883342 where: bonds (distance) C4'-P energy: -150.319 bonds (distance) P-C4' energy: -146.921 flat angles C4'-P-C4' energy: -170.859 flat angles P-C4'-P energy: -105.757 tors. eta vs tors. theta energy: -231.028 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2423.288943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.288943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.317061 (E_RNA) where: Base-Base interactions energy: -1667.833 where: short stacking energy: -724.394 Base-Backbone interact. energy: -3.312 local terms energy: -766.171754 where: bonds (distance) C4'-P energy: -140.409 bonds (distance) P-C4' energy: -136.728 flat angles C4'-P-C4' energy: -165.952 flat angles P-C4'-P energy: -112.705 tors. eta vs tors. theta energy: -210.377 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2395.673338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.673338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.387309 (E_RNA) where: Base-Base interactions energy: -1687.346 where: short stacking energy: -719.300 Base-Backbone interact. energy: 0.059 local terms energy: -717.099994 where: bonds (distance) C4'-P energy: -112.766 bonds (distance) P-C4' energy: -154.182 flat angles C4'-P-C4' energy: -158.204 flat angles P-C4'-P energy: -101.130 tors. eta vs tors. theta energy: -190.818 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2424.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.124560 (E_RNA) where: Base-Base interactions energy: -1702.821 where: short stacking energy: -732.231 Base-Backbone interact. energy: -0.673 local terms energy: -732.630781 where: bonds (distance) C4'-P energy: -118.250 bonds (distance) P-C4' energy: -128.475 flat angles C4'-P-C4' energy: -166.592 flat angles P-C4'-P energy: -97.910 tors. eta vs tors. theta energy: -221.403 Dist. restrs. and SS energy: 12.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2286.154430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.154430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.405050 (E_RNA) where: Base-Base interactions energy: -1608.583 where: short stacking energy: -679.990 Base-Backbone interact. energy: 1.908 local terms energy: -689.730763 where: bonds (distance) C4'-P energy: -124.470 bonds (distance) P-C4' energy: -126.561 flat angles C4'-P-C4' energy: -149.831 flat angles P-C4'-P energy: -85.194 tors. eta vs tors. theta energy: -203.675 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2174.543552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.543552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.801098 (E_RNA) where: Base-Base interactions energy: -1516.825 where: short stacking energy: -613.390 Base-Backbone interact. energy: 4.165 local terms energy: -677.141093 where: bonds (distance) C4'-P energy: -120.858 bonds (distance) P-C4' energy: -127.548 flat angles C4'-P-C4' energy: -153.685 flat angles P-C4'-P energy: -90.722 tors. eta vs tors. theta energy: -184.328 Dist. restrs. and SS energy: 15.258 (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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2009.173587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.173587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.701120 (E_RNA) where: Base-Base interactions energy: -1410.246 where: short stacking energy: -593.290 Base-Backbone interact. energy: -2.323 local terms energy: -612.131794 where: bonds (distance) C4'-P energy: -112.150 bonds (distance) P-C4' energy: -113.085 flat angles C4'-P-C4' energy: -143.588 flat angles P-C4'-P energy: -81.420 tors. eta vs tors. theta energy: -161.889 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -2035.081078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.081078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.615808 (E_RNA) where: Base-Base interactions energy: -1414.327 where: short stacking energy: -599.155 Base-Backbone interact. energy: 0.449 local terms energy: -632.738060 where: bonds (distance) C4'-P energy: -117.064 bonds (distance) P-C4' energy: -121.316 flat angles C4'-P-C4' energy: -139.130 flat angles P-C4'-P energy: -82.875 tors. eta vs tors. theta energy: -172.353 Dist. restrs. and SS energy: 11.535 (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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1936.542404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.542404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.690558 (E_RNA) where: Base-Base interactions energy: -1374.291 where: short stacking energy: -568.457 Base-Backbone interact. energy: -2.533 local terms energy: -578.866627 where: bonds (distance) C4'-P energy: -123.551 bonds (distance) P-C4' energy: -107.102 flat angles C4'-P-C4' energy: -115.447 flat angles P-C4'-P energy: -87.957 tors. eta vs tors. theta energy: -144.809 Dist. restrs. and SS energy: 19.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2670.320065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.320065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.723322 (E_RNA) where: Base-Base interactions energy: -1863.088 where: short stacking energy: -797.529 Base-Backbone interact. energy: -1.300 local terms energy: -808.334831 where: bonds (distance) C4'-P energy: -143.917 bonds (distance) P-C4' energy: -158.696 flat angles C4'-P-C4' energy: -168.436 flat angles P-C4'-P energy: -110.715 tors. eta vs tors. theta energy: -226.571 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2602.247809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.247809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.894088 (E_RNA) where: Base-Base interactions energy: -1813.102 where: short stacking energy: -770.690 Base-Backbone interact. energy: -1.233 local terms energy: -796.559165 where: bonds (distance) C4'-P energy: -126.290 bonds (distance) P-C4' energy: -156.954 flat angles C4'-P-C4' energy: -169.050 flat angles P-C4'-P energy: -111.947 tors. eta vs tors. theta energy: -232.318 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2412.685842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.685842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.982153 (E_RNA) where: Base-Base interactions energy: -1682.320 where: short stacking energy: -731.727 Base-Backbone interact. energy: -0.806 local terms energy: -743.856254 where: bonds (distance) C4'-P energy: -141.572 bonds (distance) P-C4' energy: -135.300 flat angles C4'-P-C4' energy: -155.486 flat angles P-C4'-P energy: -108.748 tors. eta vs tors. theta energy: -202.750 Dist. restrs. and SS energy: 14.296 (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: 29 Temperature: 1.050000 Total energy: -2461.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.686667 (E_RNA) where: Base-Base interactions energy: -1733.601 where: short stacking energy: -731.299 Base-Backbone interact. energy: 0.418 local terms energy: -741.504642 where: bonds (distance) C4'-P energy: -135.605 bonds (distance) P-C4' energy: -134.932 flat angles C4'-P-C4' energy: -148.793 flat angles P-C4'-P energy: -116.093 tors. eta vs tors. theta energy: -206.082 Dist. restrs. and SS energy: 12.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2321.644175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.644175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.476884 (E_RNA) where: Base-Base interactions energy: -1670.738 where: short stacking energy: -702.227 Base-Backbone interact. energy: -1.555 local terms energy: -657.184273 where: bonds (distance) C4'-P energy: -118.988 bonds (distance) P-C4' energy: -106.993 flat angles C4'-P-C4' energy: -146.882 flat angles P-C4'-P energy: -93.952 tors. eta vs tors. theta energy: -190.369 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2281.464807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.464807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.215860 (E_RNA) where: Base-Base interactions energy: -1604.351 where: short stacking energy: -671.414 Base-Backbone interact. energy: -2.877 local terms energy: -680.987728 where: bonds (distance) C4'-P energy: -109.469 bonds (distance) P-C4' energy: -143.005 flat angles C4'-P-C4' energy: -148.847 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -198.005 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2135.003124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.003124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.046145 (E_RNA) where: Base-Base interactions energy: -1493.199 where: short stacking energy: -618.713 Base-Backbone interact. energy: -3.179 local terms energy: -648.668832 where: bonds (distance) C4'-P energy: -117.960 bonds (distance) P-C4' energy: -132.888 flat angles C4'-P-C4' energy: -142.080 flat angles P-C4'-P energy: -89.939 tors. eta vs tors. theta energy: -165.801 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. 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: -2083.835303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.835303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.424069 (E_RNA) where: Base-Base interactions energy: -1466.807 where: short stacking energy: -612.737 Base-Backbone interact. energy: -0.028 local terms energy: -645.589773 where: bonds (distance) C4'-P energy: -104.317 bonds (distance) P-C4' energy: -142.060 flat angles C4'-P-C4' energy: -138.977 flat angles P-C4'-P energy: -84.505 tors. eta vs tors. theta energy: -175.731 Dist. restrs. and SS energy: 28.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -2138.095536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.095536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.900483 (E_RNA) where: Base-Base interactions energy: -1524.011 where: short stacking energy: -620.504 Base-Backbone interact. energy: 1.353 local terms energy: -620.241977 where: bonds (distance) C4'-P energy: -100.575 bonds (distance) P-C4' energy: -136.071 flat angles C4'-P-C4' energy: -115.423 flat angles P-C4'-P energy: -92.063 tors. eta vs tors. theta energy: -176.110 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1878.570138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.570138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.319111 (E_RNA) where: Base-Base interactions energy: -1309.790 where: short stacking energy: -536.862 Base-Backbone interact. energy: 0.337 local terms energy: -593.866010 where: bonds (distance) C4'-P energy: -105.684 bonds (distance) P-C4' energy: -120.724 flat angles C4'-P-C4' energy: -137.798 flat angles P-C4'-P energy: -82.434 tors. eta vs tors. theta energy: -147.226 Dist. restrs. and SS energy: 24.749 (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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2746.416889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.416889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.174165 (E_RNA) where: Base-Base interactions energy: -1899.434 where: short stacking energy: -825.589 Base-Backbone interact. energy: -2.946 local terms energy: -845.794307 where: bonds (distance) C4'-P energy: -160.171 bonds (distance) P-C4' energy: -147.360 flat angles C4'-P-C4' energy: -180.226 flat angles P-C4'-P energy: -119.497 tors. eta vs tors. theta energy: -238.541 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2628.828005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.828005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.295423 (E_RNA) where: Base-Base interactions energy: -1846.834 where: short stacking energy: -774.869 Base-Backbone interact. energy: -3.764 local terms energy: -783.696877 where: bonds (distance) C4'-P energy: -155.905 bonds (distance) P-C4' energy: -141.246 flat angles C4'-P-C4' energy: -155.771 flat angles P-C4'-P energy: -101.058 tors. eta vs tors. theta energy: -229.716 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2567.501658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.501658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.742699 (E_RNA) where: Base-Base interactions energy: -1768.932 where: short stacking energy: -784.346 Base-Backbone interact. energy: -2.235 local terms energy: -804.575795 where: bonds (distance) C4'-P energy: -151.536 bonds (distance) P-C4' energy: -152.184 flat angles C4'-P-C4' energy: -158.886 flat angles P-C4'-P energy: -108.627 tors. eta vs tors. theta energy: -233.343 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2362.250062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.250062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.481382 (E_RNA) where: Base-Base interactions energy: -1642.402 where: short stacking energy: -673.247 Base-Backbone interact. energy: -4.659 local terms energy: -724.420048 where: bonds (distance) C4'-P energy: -136.203 bonds (distance) P-C4' energy: -131.913 flat angles C4'-P-C4' energy: -163.376 flat angles P-C4'-P energy: -101.760 tors. eta vs tors. theta energy: -191.168 Dist. restrs. and SS energy: 9.231 (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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2319.661823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.661823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.366128 (E_RNA) where: Base-Base interactions energy: -1603.677 where: short stacking energy: -669.572 Base-Backbone interact. energy: -3.609 local terms energy: -720.080468 where: bonds (distance) C4'-P energy: -138.642 bonds (distance) P-C4' energy: -125.874 flat angles C4'-P-C4' energy: -160.626 flat angles P-C4'-P energy: -106.593 tors. eta vs tors. theta energy: -188.345 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2303.813664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.813664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.283482 (E_RNA) where: Base-Base interactions energy: -1629.921 where: short stacking energy: -700.487 Base-Backbone interact. energy: -1.530 local terms energy: -683.832349 where: bonds (distance) C4'-P energy: -124.765 bonds (distance) P-C4' energy: -131.581 flat angles C4'-P-C4' energy: -135.415 flat angles P-C4'-P energy: -94.451 tors. eta vs tors. theta energy: -197.621 Dist. restrs. and SS energy: 11.470 (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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2132.731213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.731213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.414670 (E_RNA) where: Base-Base interactions energy: -1490.421 where: short stacking energy: -618.480 Base-Backbone interact. energy: -2.042 local terms energy: -657.950984 where: bonds (distance) C4'-P energy: -104.965 bonds (distance) P-C4' energy: -150.060 flat angles C4'-P-C4' energy: -138.009 flat angles P-C4'-P energy: -91.124 tors. eta vs tors. theta energy: -173.793 Dist. restrs. and SS energy: 17.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2057.757564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.757564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.652975 (E_RNA) where: Base-Base interactions energy: -1429.124 where: short stacking energy: -612.118 Base-Backbone interact. energy: 1.031 local terms energy: -643.560102 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -114.105 flat angles C4'-P-C4' energy: -139.107 flat angles P-C4'-P energy: -87.245 tors. eta vs tors. theta energy: -171.085 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -2124.180009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.180009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.097169 (E_RNA) where: Base-Base interactions energy: -1524.121 where: short stacking energy: -624.902 Base-Backbone interact. energy: -0.175 local terms energy: -606.801337 where: bonds (distance) C4'-P energy: -100.800 bonds (distance) P-C4' energy: -104.482 flat angles C4'-P-C4' energy: -143.873 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -188.939 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1896.566626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.566626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.096928 (E_RNA) where: Base-Base interactions energy: -1377.830 where: short stacking energy: -577.856 Base-Backbone interact. energy: -0.626 local terms energy: -543.641183 where: bonds (distance) C4'-P energy: -95.042 bonds (distance) P-C4' energy: -106.024 flat angles C4'-P-C4' energy: -112.370 flat angles P-C4'-P energy: -77.711 tors. eta vs tors. theta energy: -152.494 Dist. restrs. and SS energy: 25.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2707.598535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.598535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.949565 (E_RNA) where: Base-Base interactions energy: -1904.268 where: short stacking energy: -833.524 Base-Backbone interact. energy: -2.934 local terms energy: -802.747109 where: bonds (distance) C4'-P energy: -139.395 bonds (distance) P-C4' energy: -142.959 flat angles C4'-P-C4' energy: -169.855 flat angles P-C4'-P energy: -112.917 tors. eta vs tors. theta energy: -237.621 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2621.111422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.111422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.023535 (E_RNA) where: Base-Base interactions energy: -1831.768 where: short stacking energy: -774.360 Base-Backbone interact. energy: -2.363 local terms energy: -790.892090 where: bonds (distance) C4'-P energy: -127.542 bonds (distance) P-C4' energy: -149.609 flat angles C4'-P-C4' energy: -161.454 flat angles P-C4'-P energy: -124.991 tors. eta vs tors. theta energy: -227.297 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2568.650666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.650666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.900264 (E_RNA) where: Base-Base interactions energy: -1828.729 where: short stacking energy: -794.140 Base-Backbone interact. energy: -2.380 local terms energy: -745.791075 where: bonds (distance) C4'-P energy: -128.005 bonds (distance) P-C4' energy: -131.244 flat angles C4'-P-C4' energy: -160.181 flat angles P-C4'-P energy: -101.875 tors. eta vs tors. theta energy: -224.485 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2375.315943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.315943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.640017 (E_RNA) where: Base-Base interactions energy: -1649.225 where: short stacking energy: -694.861 Base-Backbone interact. energy: -3.332 local terms energy: -733.083098 where: bonds (distance) C4'-P energy: -123.732 bonds (distance) P-C4' energy: -144.072 flat angles C4'-P-C4' energy: -162.064 flat angles P-C4'-P energy: -104.615 tors. eta vs tors. theta energy: -198.599 Dist. restrs. and SS energy: 10.324 (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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2323.061464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.061464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.444424 (E_RNA) where: Base-Base interactions energy: -1632.390 where: short stacking energy: -660.522 Base-Backbone interact. energy: -3.418 local terms energy: -695.636993 where: bonds (distance) C4'-P energy: -130.103 bonds (distance) P-C4' energy: -133.434 flat angles C4'-P-C4' energy: -145.255 flat angles P-C4'-P energy: -94.206 tors. eta vs tors. theta energy: -192.639 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2317.178968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.178968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.418066 (E_RNA) where: Base-Base interactions energy: -1632.352 where: short stacking energy: -698.145 Base-Backbone interact. energy: -2.044 local terms energy: -692.021336 where: bonds (distance) C4'-P energy: -120.892 bonds (distance) P-C4' energy: -136.411 flat angles C4'-P-C4' energy: -148.540 flat angles P-C4'-P energy: -85.717 tors. eta vs tors. theta energy: -200.461 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2149.696286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.696286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.718414 (E_RNA) where: Base-Base interactions energy: -1507.344 where: short stacking energy: -602.917 Base-Backbone interact. energy: 2.397 local terms energy: -656.772131 where: bonds (distance) C4'-P energy: -103.513 bonds (distance) P-C4' energy: -125.937 flat angles C4'-P-C4' energy: -146.299 flat angles P-C4'-P energy: -93.093 tors. eta vs tors. theta energy: -187.931 Dist. restrs. and SS energy: 12.022 (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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2201.525583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.525583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.910397 (E_RNA) where: Base-Base interactions energy: -1546.072 where: short stacking energy: -642.086 Base-Backbone interact. energy: -1.924 local terms energy: -659.913968 where: bonds (distance) C4'-P energy: -113.532 bonds (distance) P-C4' energy: -117.073 flat angles C4'-P-C4' energy: -143.205 flat angles P-C4'-P energy: -102.451 tors. eta vs tors. theta energy: -183.653 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1999.929397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.929397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.582312 (E_RNA) where: Base-Base interactions energy: -1432.711 where: short stacking energy: -602.124 Base-Backbone interact. energy: 1.475 local terms energy: -594.345368 where: bonds (distance) C4'-P energy: -121.625 bonds (distance) P-C4' energy: -96.415 flat angles C4'-P-C4' energy: -130.007 flat angles P-C4'-P energy: -82.626 tors. eta vs tors. theta energy: -163.672 Dist. restrs. and SS energy: 25.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1935.729113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.729113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.028722 (E_RNA) where: Base-Base interactions energy: -1360.664 where: short stacking energy: -565.162 Base-Backbone interact. energy: -3.427 local terms energy: -592.937609 where: bonds (distance) C4'-P energy: -105.278 bonds (distance) P-C4' energy: -116.873 flat angles C4'-P-C4' energy: -139.914 flat angles P-C4'-P energy: -86.524 tors. eta vs tors. theta energy: -144.348 Dist. restrs. and SS energy: 21.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2719.132661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.132661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.012076 (E_RNA) where: Base-Base interactions energy: -1873.968 where: short stacking energy: -797.184 Base-Backbone interact. energy: -4.538 local terms energy: -844.506161 where: bonds (distance) C4'-P energy: -154.008 bonds (distance) P-C4' energy: -163.657 flat angles C4'-P-C4' energy: -175.931 flat angles P-C4'-P energy: -122.841 tors. eta vs tors. theta energy: -228.070 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2653.893469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.893469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.563666 (E_RNA) where: Base-Base interactions energy: -1842.393 where: short stacking energy: -783.282 Base-Backbone interact. energy: -3.638 local terms energy: -814.532795 where: bonds (distance) C4'-P energy: -145.360 bonds (distance) P-C4' energy: -140.034 flat angles C4'-P-C4' energy: -177.445 flat angles P-C4'-P energy: -115.625 tors. eta vs tors. theta energy: -236.069 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2540.170778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.170778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.667699 (E_RNA) where: Base-Base interactions energy: -1783.552 where: short stacking energy: -758.793 Base-Backbone interact. energy: -1.853 local terms energy: -761.263494 where: bonds (distance) C4'-P energy: -146.585 bonds (distance) P-C4' energy: -150.524 flat angles C4'-P-C4' energy: -142.446 flat angles P-C4'-P energy: -103.844 tors. eta vs tors. theta energy: -217.864 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2410.705117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.705117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.940500 (E_RNA) where: Base-Base interactions energy: -1672.669 where: short stacking energy: -723.375 Base-Backbone interact. energy: -1.672 local terms energy: -748.599381 where: bonds (distance) C4'-P energy: -139.016 bonds (distance) P-C4' energy: -141.843 flat angles C4'-P-C4' energy: -158.848 flat angles P-C4'-P energy: -104.377 tors. eta vs tors. theta energy: -204.515 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2397.948608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.948608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.332836 (E_RNA) where: Base-Base interactions energy: -1656.911 where: short stacking energy: -656.201 Base-Backbone interact. energy: -3.165 local terms energy: -743.256864 where: bonds (distance) C4'-P energy: -122.889 bonds (distance) P-C4' energy: -159.859 flat angles C4'-P-C4' energy: -161.752 flat angles P-C4'-P energy: -105.978 tors. eta vs tors. theta energy: -192.779 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2219.591081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.591081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.113133 (E_RNA) where: Base-Base interactions energy: -1544.011 where: short stacking energy: -636.396 Base-Backbone interact. energy: -2.762 local terms energy: -683.339955 where: bonds (distance) C4'-P energy: -128.990 bonds (distance) P-C4' energy: -121.416 flat angles C4'-P-C4' energy: -147.747 flat angles P-C4'-P energy: -97.132 tors. eta vs tors. theta energy: -188.056 Dist. restrs. and SS energy: 10.522 (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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2261.872602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.872602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.429117 (E_RNA) where: Base-Base interactions energy: -1596.845 where: short stacking energy: -664.195 Base-Backbone interact. energy: -2.577 local terms energy: -667.007298 where: bonds (distance) C4'-P energy: -127.924 bonds (distance) P-C4' energy: -128.807 flat angles C4'-P-C4' energy: -129.711 flat angles P-C4'-P energy: -89.568 tors. eta vs tors. theta energy: -190.998 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2102.807784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.807784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.887328 (E_RNA) where: Base-Base interactions energy: -1475.183 where: short stacking energy: -585.880 Base-Backbone interact. energy: 2.767 local terms energy: -650.472018 where: bonds (distance) C4'-P energy: -131.915 bonds (distance) P-C4' energy: -111.404 flat angles C4'-P-C4' energy: -136.155 flat angles P-C4'-P energy: -95.488 tors. eta vs tors. theta energy: -175.510 Dist. restrs. and SS energy: 20.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1979.116106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.116106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.830513 (E_RNA) where: Base-Base interactions energy: -1374.403 where: short stacking energy: -545.702 Base-Backbone interact. energy: -0.798 local terms energy: -621.629140 where: bonds (distance) C4'-P energy: -104.838 bonds (distance) P-C4' energy: -128.688 flat angles C4'-P-C4' energy: -155.921 flat angles P-C4'-P energy: -83.024 tors. eta vs tors. theta energy: -149.157 Dist. restrs. and SS energy: 17.714 (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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1915.547333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.547333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.441814 (E_RNA) where: Base-Base interactions energy: -1361.888 where: short stacking energy: -558.566 Base-Backbone interact. energy: -1.469 local terms energy: -576.083879 where: bonds (distance) C4'-P energy: -113.694 bonds (distance) P-C4' energy: -103.151 flat angles C4'-P-C4' energy: -110.810 flat angles P-C4'-P energy: -87.900 tors. eta vs tors. theta energy: -160.530 Dist. restrs. and SS energy: 23.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2736.767451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.767451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.015341 (E_RNA) where: Base-Base interactions energy: -1922.585 where: short stacking energy: -823.489 Base-Backbone interact. energy: 0.196 local terms energy: -817.625681 where: bonds (distance) C4'-P energy: -139.277 bonds (distance) P-C4' energy: -139.154 flat angles C4'-P-C4' energy: -175.700 flat angles P-C4'-P energy: -118.722 tors. eta vs tors. theta energy: -244.773 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2649.046152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.046152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.445629 (E_RNA) where: Base-Base interactions energy: -1839.659 where: short stacking energy: -788.058 Base-Backbone interact. energy: -3.844 local terms energy: -808.942529 where: bonds (distance) C4'-P energy: -145.695 bonds (distance) P-C4' energy: -147.753 flat angles C4'-P-C4' energy: -175.061 flat angles P-C4'-P energy: -108.402 tors. eta vs tors. theta energy: -232.031 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2556.466632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.466632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.488231 (E_RNA) where: Base-Base interactions energy: -1784.041 where: short stacking energy: -750.610 Base-Backbone interact. energy: -0.236 local terms energy: -780.211167 where: bonds (distance) C4'-P energy: -151.220 bonds (distance) P-C4' energy: -152.019 flat angles C4'-P-C4' energy: -161.119 flat angles P-C4'-P energy: -94.267 tors. eta vs tors. theta energy: -221.586 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2438.372932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.372932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.400714 (E_RNA) where: Base-Base interactions energy: -1720.740 where: short stacking energy: -711.803 Base-Backbone interact. energy: -1.389 local terms energy: -722.271986 where: bonds (distance) C4'-P energy: -111.461 bonds (distance) P-C4' energy: -149.983 flat angles C4'-P-C4' energy: -160.621 flat angles P-C4'-P energy: -95.761 tors. eta vs tors. theta energy: -204.445 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2373.862125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.862125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.120348 (E_RNA) where: Base-Base interactions energy: -1675.440 where: short stacking energy: -708.993 Base-Backbone interact. energy: -2.965 local terms energy: -702.715366 where: bonds (distance) C4'-P energy: -120.755 bonds (distance) P-C4' energy: -134.055 flat angles C4'-P-C4' energy: -162.337 flat angles P-C4'-P energy: -89.439 tors. eta vs tors. theta energy: -196.129 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2290.204419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.204419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.882960 (E_RNA) where: Base-Base interactions energy: -1607.985 where: short stacking energy: -670.412 Base-Backbone interact. energy: -0.315 local terms energy: -690.583158 where: bonds (distance) C4'-P energy: -127.600 bonds (distance) P-C4' energy: -132.842 flat angles C4'-P-C4' energy: -155.122 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -189.862 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2168.814092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.814092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.543924 (E_RNA) where: Base-Base interactions energy: -1531.007 where: short stacking energy: -623.130 Base-Backbone interact. energy: 1.869 local terms energy: -654.405839 where: bonds (distance) C4'-P energy: -117.654 bonds (distance) P-C4' energy: -130.714 flat angles C4'-P-C4' energy: -130.901 flat angles P-C4'-P energy: -100.304 tors. eta vs tors. theta energy: -174.833 Dist. restrs. and SS energy: 14.730 (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: 33 Temperature: 1.250000 Total energy: -2117.819105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.819105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.100425 (E_RNA) where: Base-Base interactions energy: -1501.713 where: short stacking energy: -595.261 Base-Backbone interact. energy: -1.952 local terms energy: -625.435772 where: bonds (distance) C4'-P energy: -124.301 bonds (distance) P-C4' energy: -126.159 flat angles C4'-P-C4' energy: -142.165 flat angles P-C4'-P energy: -75.198 tors. eta vs tors. theta energy: -157.613 Dist. restrs. and SS energy: 11.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1993.677676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.677676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.391720 (E_RNA) where: Base-Base interactions energy: -1412.779 where: short stacking energy: -575.646 Base-Backbone interact. energy: -0.409 local terms energy: -592.204068 where: bonds (distance) C4'-P energy: -104.042 bonds (distance) P-C4' energy: -113.440 flat angles C4'-P-C4' energy: -132.467 flat angles P-C4'-P energy: -73.757 tors. eta vs tors. theta energy: -168.498 Dist. restrs. and SS energy: 11.714 (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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1846.553572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.553572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.319382 (E_RNA) where: Base-Base interactions energy: -1296.172 where: short stacking energy: -527.950 Base-Backbone interact. energy: -1.938 local terms energy: -567.208898 where: bonds (distance) C4'-P energy: -113.914 bonds (distance) P-C4' energy: -118.617 flat angles C4'-P-C4' energy: -120.112 flat angles P-C4'-P energy: -76.606 tors. eta vs tors. theta energy: -137.960 Dist. restrs. and SS energy: 18.766 (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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2720.037937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.037937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.194797 (E_RNA) where: Base-Base interactions energy: -1900.102 where: short stacking energy: -816.789 Base-Backbone interact. energy: -3.861 local terms energy: -818.232281 where: bonds (distance) C4'-P energy: -151.764 bonds (distance) P-C4' energy: -153.509 flat angles C4'-P-C4' energy: -156.029 flat angles P-C4'-P energy: -121.158 tors. eta vs tors. theta energy: -235.772 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2676.117436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.117436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.388779 (E_RNA) where: Base-Base interactions energy: -1917.779 where: short stacking energy: -804.105 Base-Backbone interact. energy: -3.383 local terms energy: -761.226541 where: bonds (distance) C4'-P energy: -120.639 bonds (distance) P-C4' energy: -131.056 flat angles C4'-P-C4' energy: -168.343 flat angles P-C4'-P energy: -104.395 tors. eta vs tors. theta energy: -236.793 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2545.404791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.404791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.501934 (E_RNA) where: Base-Base interactions energy: -1789.042 where: short stacking energy: -755.777 Base-Backbone interact. energy: -4.071 local terms energy: -757.388491 where: bonds (distance) C4'-P energy: -134.596 bonds (distance) P-C4' energy: -131.415 flat angles C4'-P-C4' energy: -164.131 flat angles P-C4'-P energy: -115.407 tors. eta vs tors. theta energy: -211.839 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2420.805760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.805760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.907343 (E_RNA) where: Base-Base interactions energy: -1697.904 where: short stacking energy: -690.215 Base-Backbone interact. energy: -0.721 local terms energy: -728.282320 where: bonds (distance) C4'-P energy: -127.740 bonds (distance) P-C4' energy: -148.874 flat angles C4'-P-C4' energy: -153.594 flat angles P-C4'-P energy: -94.500 tors. eta vs tors. theta energy: -203.574 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2346.237408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.237408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.825880 (E_RNA) where: Base-Base interactions energy: -1656.924 where: short stacking energy: -683.308 Base-Backbone interact. energy: -0.844 local terms energy: -696.058173 where: bonds (distance) C4'-P energy: -120.122 bonds (distance) P-C4' energy: -126.334 flat angles C4'-P-C4' energy: -160.632 flat angles P-C4'-P energy: -101.010 tors. eta vs tors. theta energy: -187.961 Dist. restrs. and SS energy: 7.588 (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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2345.437795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.437795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.798833 (E_RNA) where: Base-Base interactions energy: -1669.976 where: short stacking energy: -698.824 Base-Backbone interact. energy: -1.706 local terms energy: -677.116944 where: bonds (distance) C4'-P energy: -115.735 bonds (distance) P-C4' energy: -118.816 flat angles C4'-P-C4' energy: -141.150 flat angles P-C4'-P energy: -89.846 tors. eta vs tors. theta energy: -211.570 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2110.625819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.625819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.928292 (E_RNA) where: Base-Base interactions energy: -1482.453 where: short stacking energy: -627.407 Base-Backbone interact. energy: 0.278 local terms energy: -647.752674 where: bonds (distance) C4'-P energy: -143.238 bonds (distance) P-C4' energy: -113.354 flat angles C4'-P-C4' energy: -126.922 flat angles P-C4'-P energy: -87.309 tors. eta vs tors. theta energy: -176.930 Dist. restrs. and SS energy: 19.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2101.079516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.079516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.297272 (E_RNA) where: Base-Base interactions energy: -1497.023 where: short stacking energy: -619.031 Base-Backbone interact. energy: 1.861 local terms energy: -620.135923 where: bonds (distance) C4'-P energy: -131.021 bonds (distance) P-C4' energy: -97.139 flat angles C4'-P-C4' energy: -136.245 flat angles P-C4'-P energy: -84.404 tors. eta vs tors. theta energy: -171.327 Dist. restrs. and SS energy: 14.218 (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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1986.936647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.936647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.523967 (E_RNA) where: Base-Base interactions energy: -1438.209 where: short stacking energy: -560.070 Base-Backbone interact. energy: -3.934 local terms energy: -561.380343 where: bonds (distance) C4'-P energy: -82.425 bonds (distance) P-C4' energy: -123.076 flat angles C4'-P-C4' energy: -122.223 flat angles P-C4'-P energy: -72.844 tors. eta vs tors. theta energy: -160.812 Dist. restrs. and SS energy: 16.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1866.058302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.058302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.678656 (E_RNA) where: Base-Base interactions energy: -1322.096 where: short stacking energy: -536.902 Base-Backbone interact. energy: -1.746 local terms energy: -556.835791 where: bonds (distance) C4'-P energy: -115.035 bonds (distance) P-C4' energy: -109.075 flat angles C4'-P-C4' energy: -104.582 flat angles P-C4'-P energy: -84.855 tors. eta vs tors. theta energy: -143.287 Dist. restrs. and SS energy: 14.620 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2744.098931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.098931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.312439 (E_RNA) where: Base-Base interactions energy: -1915.965 where: short stacking energy: -843.183 Base-Backbone interact. energy: -2.692 local terms energy: -829.655524 where: bonds (distance) C4'-P energy: -156.533 bonds (distance) P-C4' energy: -153.748 flat angles C4'-P-C4' energy: -168.298 flat angles P-C4'-P energy: -112.365 tors. eta vs tors. theta energy: -238.711 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2707.825179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.825179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.604811 (E_RNA) where: Base-Base interactions energy: -1905.497 where: short stacking energy: -823.624 Base-Backbone interact. energy: -2.255 local terms energy: -805.852747 where: bonds (distance) C4'-P energy: -138.344 bonds (distance) P-C4' energy: -142.111 flat angles C4'-P-C4' energy: -166.925 flat angles P-C4'-P energy: -112.967 tors. eta vs tors. theta energy: -245.506 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2557.024469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.024469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.009662 (E_RNA) where: Base-Base interactions energy: -1795.960 where: short stacking energy: -757.238 Base-Backbone interact. energy: -1.974 local terms energy: -770.075803 where: bonds (distance) C4'-P energy: -140.236 bonds (distance) P-C4' energy: -145.647 flat angles C4'-P-C4' energy: -146.835 flat angles P-C4'-P energy: -115.394 tors. eta vs tors. theta energy: -221.964 Dist. restrs. and SS energy: 10.985 (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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2462.440418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.440418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.054034 (E_RNA) where: Base-Base interactions energy: -1703.315 where: short stacking energy: -722.104 Base-Backbone interact. energy: -3.151 local terms energy: -761.588081 where: bonds (distance) C4'-P energy: -134.263 bonds (distance) P-C4' energy: -164.698 flat angles C4'-P-C4' energy: -154.216 flat angles P-C4'-P energy: -90.479 tors. eta vs tors. theta energy: -217.931 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2341.974549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.974549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.188564 (E_RNA) where: Base-Base interactions energy: -1642.724 where: short stacking energy: -671.939 Base-Backbone interact. energy: -4.906 local terms energy: -703.558606 where: bonds (distance) C4'-P energy: -139.751 bonds (distance) P-C4' energy: -130.609 flat angles C4'-P-C4' energy: -138.284 flat angles P-C4'-P energy: -92.282 tors. eta vs tors. theta energy: -202.632 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2348.177556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.177556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.435158 (E_RNA) where: Base-Base interactions energy: -1658.517 where: short stacking energy: -700.894 Base-Backbone interact. energy: -1.889 local terms energy: -693.029322 where: bonds (distance) C4'-P energy: -124.496 bonds (distance) P-C4' energy: -129.162 flat angles C4'-P-C4' energy: -137.867 flat angles P-C4'-P energy: -93.849 tors. eta vs tors. theta energy: -207.655 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2168.728545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.728545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.249278 (E_RNA) where: Base-Base interactions energy: -1528.296 where: short stacking energy: -636.310 Base-Backbone interact. energy: 0.232 local terms energy: -654.185174 where: bonds (distance) C4'-P energy: -127.282 bonds (distance) P-C4' energy: -129.790 flat angles C4'-P-C4' energy: -148.455 flat angles P-C4'-P energy: -80.021 tors. eta vs tors. theta energy: -168.637 Dist. restrs. and SS energy: 13.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2173.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.248007 (E_RNA) where: Base-Base interactions energy: -1534.185 where: short stacking energy: -619.428 Base-Backbone interact. energy: 1.792 local terms energy: -645.855144 where: bonds (distance) C4'-P energy: -112.247 bonds (distance) P-C4' energy: -134.023 flat angles C4'-P-C4' energy: -150.084 flat angles P-C4'-P energy: -78.212 tors. eta vs tors. theta energy: -171.289 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1949.981153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.981153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.083308 (E_RNA) where: Base-Base interactions energy: -1362.450 where: short stacking energy: -586.905 Base-Backbone interact. energy: -0.638 local terms energy: -615.995413 where: bonds (distance) C4'-P energy: -109.742 bonds (distance) P-C4' energy: -114.651 flat angles C4'-P-C4' energy: -134.868 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -171.252 Dist. restrs. and SS energy: 29.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1860.112074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.112074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.391579 (E_RNA) where: Base-Base interactions energy: -1329.921 where: short stacking energy: -526.756 Base-Backbone interact. energy: -0.859 local terms energy: -554.611949 where: bonds (distance) C4'-P energy: -99.736 bonds (distance) P-C4' energy: -128.382 flat angles C4'-P-C4' energy: -114.290 flat angles P-C4'-P energy: -63.183 tors. eta vs tors. theta energy: -149.022 Dist. restrs. and SS energy: 25.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2741.462163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.462163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.334939 (E_RNA) where: Base-Base interactions energy: -1941.450 where: short stacking energy: -823.655 Base-Backbone interact. energy: -1.150 local terms energy: -800.734389 where: bonds (distance) C4'-P energy: -151.010 bonds (distance) P-C4' energy: -148.736 flat angles C4'-P-C4' energy: -162.362 flat angles P-C4'-P energy: -110.515 tors. eta vs tors. theta energy: -228.112 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2663.938340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.938340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.313157 (E_RNA) where: Base-Base interactions energy: -1885.627 where: short stacking energy: -797.007 Base-Backbone interact. energy: -2.238 local terms energy: -781.448506 where: bonds (distance) C4'-P energy: -124.898 bonds (distance) P-C4' energy: -144.389 flat angles C4'-P-C4' energy: -158.950 flat angles P-C4'-P energy: -109.039 tors. eta vs tors. theta energy: -244.173 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2567.350957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.350957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.418688 (E_RNA) where: Base-Base interactions energy: -1812.227 where: short stacking energy: -752.524 Base-Backbone interact. energy: -1.837 local terms energy: -756.355292 where: bonds (distance) C4'-P energy: -149.617 bonds (distance) P-C4' energy: -141.096 flat angles C4'-P-C4' energy: -147.555 flat angles P-C4'-P energy: -112.321 tors. eta vs tors. theta energy: -205.766 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2425.304859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.304859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.568896 (E_RNA) where: Base-Base interactions energy: -1702.294 where: short stacking energy: -711.489 Base-Backbone interact. energy: -4.442 local terms energy: -723.833053 where: bonds (distance) C4'-P energy: -142.085 bonds (distance) P-C4' energy: -112.487 flat angles C4'-P-C4' energy: -158.207 flat angles P-C4'-P energy: -97.527 tors. eta vs tors. theta energy: -213.527 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2392.906324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.906324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.683401 (E_RNA) where: Base-Base interactions energy: -1689.268 where: short stacking energy: -704.393 Base-Backbone interact. energy: -0.888 local terms energy: -707.527062 where: bonds (distance) C4'-P energy: -130.598 bonds (distance) P-C4' energy: -137.385 flat angles C4'-P-C4' energy: -155.021 flat angles P-C4'-P energy: -99.368 tors. eta vs tors. theta energy: -185.156 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2293.890805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.534373 (E_RNA) where: Base-Base interactions energy: -1604.786 where: short stacking energy: -680.787 Base-Backbone interact. energy: -2.649 local terms energy: -699.099321 where: bonds (distance) C4'-P energy: -136.322 bonds (distance) P-C4' energy: -129.957 flat angles C4'-P-C4' energy: -154.246 flat angles P-C4'-P energy: -89.330 tors. eta vs tors. theta energy: -189.244 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2259.008044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.008044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.098098 (E_RNA) where: Base-Base interactions energy: -1584.026 where: short stacking energy: -677.457 Base-Backbone interact. energy: -3.112 local terms energy: -678.959959 where: bonds (distance) C4'-P energy: -115.639 bonds (distance) P-C4' energy: -143.770 flat angles C4'-P-C4' energy: -144.008 flat angles P-C4'-P energy: -88.480 tors. eta vs tors. theta energy: -187.063 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2126.385202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.385202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.827268 (E_RNA) where: Base-Base interactions energy: -1527.533 where: short stacking energy: -636.464 Base-Backbone interact. energy: -1.232 local terms energy: -605.062911 where: bonds (distance) C4'-P energy: -105.186 bonds (distance) P-C4' energy: -121.977 flat angles C4'-P-C4' energy: -136.355 flat angles P-C4'-P energy: -71.718 tors. eta vs tors. theta energy: -169.827 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -2069.706172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.706172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.325110 (E_RNA) where: Base-Base interactions energy: -1475.954 where: short stacking energy: -585.082 Base-Backbone interact. energy: -2.575 local terms energy: -595.796081 where: bonds (distance) C4'-P energy: -100.925 bonds (distance) P-C4' energy: -113.471 flat angles C4'-P-C4' energy: -134.239 flat angles P-C4'-P energy: -81.027 tors. eta vs tors. theta energy: -166.135 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1900.702418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.084445 (E_RNA) where: Base-Base interactions energy: -1365.443 where: short stacking energy: -557.417 Base-Backbone interact. energy: -0.283 local terms energy: -554.357768 where: bonds (distance) C4'-P energy: -113.632 bonds (distance) P-C4' energy: -99.613 flat angles C4'-P-C4' energy: -116.403 flat angles P-C4'-P energy: -74.496 tors. eta vs tors. theta energy: -150.214 Dist. restrs. and SS energy: 19.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2742.838381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.838381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.565845 (E_RNA) where: Base-Base interactions energy: -1914.013 where: short stacking energy: -819.349 Base-Backbone interact. energy: -2.772 local terms energy: -828.780926 where: bonds (distance) C4'-P energy: -144.116 bonds (distance) P-C4' energy: -156.591 flat angles C4'-P-C4' energy: -174.743 flat angles P-C4'-P energy: -112.238 tors. eta vs tors. theta energy: -241.092 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: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2710.644082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.644082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.274185 (E_RNA) where: Base-Base interactions energy: -1903.903 where: short stacking energy: -797.924 Base-Backbone interact. energy: 0.362 local terms energy: -813.733100 where: bonds (distance) C4'-P energy: -154.954 bonds (distance) P-C4' energy: -147.243 flat angles C4'-P-C4' energy: -154.178 flat angles P-C4'-P energy: -116.473 tors. eta vs tors. theta energy: -240.884 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2566.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.172560 (E_RNA) where: Base-Base interactions energy: -1809.958 where: short stacking energy: -751.292 Base-Backbone interact. energy: -0.532 local terms energy: -759.682002 where: bonds (distance) C4'-P energy: -131.128 bonds (distance) P-C4' energy: -140.017 flat angles C4'-P-C4' energy: -167.064 flat angles P-C4'-P energy: -107.991 tors. eta vs tors. theta energy: -213.481 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2481.598037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.598037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.475278 (E_RNA) where: Base-Base interactions energy: -1724.920 where: short stacking energy: -719.916 Base-Backbone interact. energy: -2.231 local terms energy: -759.324461 where: bonds (distance) C4'-P energy: -137.874 bonds (distance) P-C4' energy: -136.635 flat angles C4'-P-C4' energy: -166.827 flat angles P-C4'-P energy: -105.459 tors. eta vs tors. theta energy: -212.529 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2412.149020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.149020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.246283 (E_RNA) where: Base-Base interactions energy: -1705.582 where: short stacking energy: -715.380 Base-Backbone interact. energy: -1.628 local terms energy: -709.035825 where: bonds (distance) C4'-P energy: -117.377 bonds (distance) P-C4' energy: -144.283 flat angles C4'-P-C4' energy: -142.261 flat angles P-C4'-P energy: -107.579 tors. eta vs tors. theta energy: -197.535 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2345.051090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.051090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.716020 (E_RNA) where: Base-Base interactions energy: -1640.932 where: short stacking energy: -686.618 Base-Backbone interact. energy: 2.478 local terms energy: -714.262456 where: bonds (distance) C4'-P energy: -144.155 bonds (distance) P-C4' energy: -130.566 flat angles C4'-P-C4' energy: -149.650 flat angles P-C4'-P energy: -86.964 tors. eta vs tors. theta energy: -202.928 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2261.676400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.676400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.224422 (E_RNA) where: Base-Base interactions energy: -1585.163 where: short stacking energy: -676.741 Base-Backbone interact. energy: 0.579 local terms energy: -684.640534 where: bonds (distance) C4'-P energy: -129.108 bonds (distance) P-C4' energy: -133.628 flat angles C4'-P-C4' energy: -142.782 flat angles P-C4'-P energy: -97.946 tors. eta vs tors. theta energy: -181.177 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2143.213773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.213773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.535734 (E_RNA) where: Base-Base interactions energy: -1529.360 where: short stacking energy: -637.819 Base-Backbone interact. energy: -0.591 local terms energy: -623.585577 where: bonds (distance) C4'-P energy: -95.763 bonds (distance) P-C4' energy: -128.839 flat angles C4'-P-C4' energy: -131.848 flat angles P-C4'-P energy: -95.314 tors. eta vs tors. theta energy: -171.821 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -2098.607205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.607205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.616446 (E_RNA) where: Base-Base interactions energy: -1493.860 where: short stacking energy: -601.741 Base-Backbone interact. energy: -0.835 local terms energy: -608.920963 where: bonds (distance) C4'-P energy: -101.976 bonds (distance) P-C4' energy: -118.963 flat angles C4'-P-C4' energy: -114.374 flat angles P-C4'-P energy: -98.374 tors. eta vs tors. theta energy: -175.234 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1821.343001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.343001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.632145 (E_RNA) where: Base-Base interactions energy: -1282.621 where: short stacking energy: -516.550 Base-Backbone interact. energy: -3.040 local terms energy: -569.971038 where: bonds (distance) C4'-P energy: -103.873 bonds (distance) P-C4' energy: -121.545 flat angles C4'-P-C4' energy: -130.095 flat angles P-C4'-P energy: -83.512 tors. eta vs tors. theta energy: -130.946 Dist. restrs. and SS energy: 34.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2741.066747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.066747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.188178 (E_RNA) where: Base-Base interactions energy: -1907.365 where: short stacking energy: -852.400 Base-Backbone interact. energy: -0.541 local terms energy: -835.281208 where: bonds (distance) C4'-P energy: -139.401 bonds (distance) P-C4' energy: -160.684 flat angles C4'-P-C4' energy: -172.385 flat angles P-C4'-P energy: -120.708 tors. eta vs tors. theta energy: -242.103 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2688.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.297301 (E_RNA) where: Base-Base interactions energy: -1902.413 where: short stacking energy: -796.211 Base-Backbone interact. energy: -3.967 local terms energy: -787.917544 where: bonds (distance) C4'-P energy: -132.340 bonds (distance) P-C4' energy: -142.716 flat angles C4'-P-C4' energy: -161.599 flat angles P-C4'-P energy: -115.035 tors. eta vs tors. theta energy: -236.228 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2583.771644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.771644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.936523 (E_RNA) where: Base-Base interactions energy: -1805.463 where: short stacking energy: -762.198 Base-Backbone interact. energy: -0.851 local terms energy: -783.622556 where: bonds (distance) C4'-P energy: -139.103 bonds (distance) P-C4' energy: -144.475 flat angles C4'-P-C4' energy: -167.214 flat angles P-C4'-P energy: -112.106 tors. eta vs tors. theta energy: -220.724 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2510.372825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.372825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.078872 (E_RNA) where: Base-Base interactions energy: -1757.807 where: short stacking energy: -734.899 Base-Backbone interact. energy: 0.461 local terms energy: -760.733209 where: bonds (distance) C4'-P energy: -116.279 bonds (distance) P-C4' energy: -143.304 flat angles C4'-P-C4' energy: -166.706 flat angles P-C4'-P energy: -116.448 tors. eta vs tors. theta energy: -217.996 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2358.869510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.869510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.009392 (E_RNA) where: Base-Base interactions energy: -1698.421 where: short stacking energy: -721.703 Base-Backbone interact. energy: -1.603 local terms energy: -664.984944 where: bonds (distance) C4'-P energy: -122.472 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -138.502 flat angles P-C4'-P energy: -94.169 tors. eta vs tors. theta energy: -199.813 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2381.092826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.092826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.640139 (E_RNA) where: Base-Base interactions energy: -1682.053 where: short stacking energy: -702.608 Base-Backbone interact. energy: -0.739 local terms energy: -702.848201 where: bonds (distance) C4'-P energy: -116.114 bonds (distance) P-C4' energy: -124.579 flat angles C4'-P-C4' energy: -145.861 flat angles P-C4'-P energy: -101.229 tors. eta vs tors. theta energy: -215.066 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2221.965174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.965174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.295098 (E_RNA) where: Base-Base interactions energy: -1565.889 where: short stacking energy: -667.816 Base-Backbone interact. energy: -1.389 local terms energy: -665.016913 where: bonds (distance) C4'-P energy: -113.847 bonds (distance) P-C4' energy: -120.425 flat angles C4'-P-C4' energy: -145.881 flat angles P-C4'-P energy: -81.842 tors. eta vs tors. theta energy: -203.021 Dist. restrs. and SS energy: 10.330 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2113.477847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.477847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.632537 (E_RNA) where: Base-Base interactions energy: -1503.818 where: short stacking energy: -601.206 Base-Backbone interact. energy: -3.446 local terms energy: -612.368306 where: bonds (distance) C4'-P energy: -121.055 bonds (distance) P-C4' energy: -117.475 flat angles C4'-P-C4' energy: -135.910 flat angles P-C4'-P energy: -67.743 tors. eta vs tors. theta energy: -170.185 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: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -2098.478337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.478337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.111825 (E_RNA) where: Base-Base interactions energy: -1511.778 where: short stacking energy: -593.844 Base-Backbone interact. energy: -3.966 local terms energy: -591.367999 where: bonds (distance) C4'-P energy: -113.977 bonds (distance) P-C4' energy: -109.211 flat angles C4'-P-C4' energy: -131.320 flat angles P-C4'-P energy: -73.028 tors. eta vs tors. theta energy: -163.832 Dist. restrs. and SS energy: 8.633 (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: 38 Temperature: 1.350000 Total energy: -1896.566879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.566879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.273802 (E_RNA) where: Base-Base interactions energy: -1359.988 where: short stacking energy: -562.404 Base-Backbone interact. energy: -0.022 local terms energy: -558.264126 where: bonds (distance) C4'-P energy: -113.087 bonds (distance) P-C4' energy: -113.487 flat angles C4'-P-C4' energy: -116.949 flat angles P-C4'-P energy: -65.666 tors. eta vs tors. theta energy: -149.075 Dist. restrs. and SS energy: 21.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2748.508053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.508053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.196417 (E_RNA) where: Base-Base interactions energy: -1919.306 where: short stacking energy: -844.166 Base-Backbone interact. energy: -1.656 local terms energy: -829.234690 where: bonds (distance) C4'-P energy: -136.271 bonds (distance) P-C4' energy: -156.478 flat angles C4'-P-C4' energy: -179.824 flat angles P-C4'-P energy: -117.671 tors. eta vs tors. theta energy: -238.992 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2706.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.804456 (E_RNA) where: Base-Base interactions energy: -1922.527 where: short stacking energy: -799.372 Base-Backbone interact. energy: -2.259 local terms energy: -787.018905 where: bonds (distance) C4'-P energy: -129.453 bonds (distance) P-C4' energy: -140.950 flat angles C4'-P-C4' energy: -170.977 flat angles P-C4'-P energy: -105.344 tors. eta vs tors. theta energy: -240.294 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2593.652461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.652461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.545120 (E_RNA) where: Base-Base interactions energy: -1819.531 where: short stacking energy: -769.747 Base-Backbone interact. energy: -5.405 local terms energy: -771.609754 where: bonds (distance) C4'-P energy: -131.361 bonds (distance) P-C4' energy: -142.216 flat angles C4'-P-C4' energy: -162.407 flat angles P-C4'-P energy: -113.577 tors. eta vs tors. theta energy: -222.049 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2494.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.295915 (E_RNA) where: Base-Base interactions energy: -1751.766 where: short stacking energy: -743.943 Base-Backbone interact. energy: -3.086 local terms energy: -745.444289 where: bonds (distance) C4'-P energy: -127.936 bonds (distance) P-C4' energy: -135.273 flat angles C4'-P-C4' energy: -158.868 flat angles P-C4'-P energy: -108.874 tors. eta vs tors. theta energy: -214.493 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2395.942426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.942426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.468902 (E_RNA) where: Base-Base interactions energy: -1699.255 where: short stacking energy: -708.773 Base-Backbone interact. energy: -1.549 local terms energy: -701.664947 where: bonds (distance) C4'-P energy: -120.952 bonds (distance) P-C4' energy: -146.866 flat angles C4'-P-C4' energy: -140.382 flat angles P-C4'-P energy: -91.956 tors. eta vs tors. theta energy: -201.509 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2386.671124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.671124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.408455 (E_RNA) where: Base-Base interactions energy: -1671.455 where: short stacking energy: -701.494 Base-Backbone interact. energy: -2.333 local terms energy: -720.620996 where: bonds (distance) C4'-P energy: -124.248 bonds (distance) P-C4' energy: -150.487 flat angles C4'-P-C4' energy: -144.428 flat angles P-C4'-P energy: -90.457 tors. eta vs tors. theta energy: -211.001 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2223.939851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.939851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.063193 (E_RNA) where: Base-Base interactions energy: -1588.506 where: short stacking energy: -666.040 Base-Backbone interact. energy: 2.140 local terms energy: -640.696912 where: bonds (distance) C4'-P energy: -119.045 bonds (distance) P-C4' energy: -102.774 flat angles C4'-P-C4' energy: -131.853 flat angles P-C4'-P energy: -98.824 tors. eta vs tors. theta energy: -188.200 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2223.963367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.963367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.080426 (E_RNA) where: Base-Base interactions energy: -1579.658 where: short stacking energy: -653.927 Base-Backbone interact. energy: -1.324 local terms energy: -649.098239 where: bonds (distance) C4'-P energy: -120.885 bonds (distance) P-C4' energy: -108.885 flat angles C4'-P-C4' energy: -137.998 flat angles P-C4'-P energy: -94.470 tors. eta vs tors. theta energy: -186.862 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -2028.930992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.930992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.251394 (E_RNA) where: Base-Base interactions energy: -1450.127 where: short stacking energy: -597.556 Base-Backbone interact. energy: -0.095 local terms energy: -589.029035 where: bonds (distance) C4'-P energy: -129.451 bonds (distance) P-C4' energy: -96.700 flat angles C4'-P-C4' energy: -127.600 flat angles P-C4'-P energy: -72.684 tors. eta vs tors. theta energy: -162.594 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1814.775544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.775544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.436145 (E_RNA) where: Base-Base interactions energy: -1259.683 where: short stacking energy: -529.621 Base-Backbone interact. energy: 4.495 local terms energy: -585.248501 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -106.633 flat angles C4'-P-C4' energy: -122.983 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -168.885 Dist. restrs. and SS energy: 25.661 (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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2729.640156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.640156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.841080 (E_RNA) where: Base-Base interactions energy: -1917.140 where: short stacking energy: -814.221 Base-Backbone interact. energy: -4.019 local terms energy: -813.682708 where: bonds (distance) C4'-P energy: -142.923 bonds (distance) P-C4' energy: -159.620 flat angles C4'-P-C4' energy: -158.894 flat angles P-C4'-P energy: -108.398 tors. eta vs tors. theta energy: -243.847 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: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2667.915197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.915197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.768953 (E_RNA) where: Base-Base interactions energy: -1896.676 where: short stacking energy: -785.289 Base-Backbone interact. energy: -2.170 local terms energy: -773.922568 where: bonds (distance) C4'-P energy: -134.544 bonds (distance) P-C4' energy: -136.967 flat angles C4'-P-C4' energy: -169.422 flat angles P-C4'-P energy: -100.130 tors. eta vs tors. theta energy: -232.859 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2572.032043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.032043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.425781 (E_RNA) where: Base-Base interactions energy: -1820.037 where: short stacking energy: -768.539 Base-Backbone interact. energy: -0.914 local terms energy: -754.474490 where: bonds (distance) C4'-P energy: -116.887 bonds (distance) P-C4' energy: -142.080 flat angles C4'-P-C4' energy: -158.383 flat angles P-C4'-P energy: -113.655 tors. eta vs tors. theta energy: -223.469 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2431.185774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.185774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.285897 (E_RNA) where: Base-Base interactions energy: -1688.467 where: short stacking energy: -727.436 Base-Backbone interact. energy: 0.349 local terms energy: -752.168204 where: bonds (distance) C4'-P energy: -130.014 bonds (distance) P-C4' energy: -149.906 flat angles C4'-P-C4' energy: -159.135 flat angles P-C4'-P energy: -100.530 tors. eta vs tors. theta energy: -212.584 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2409.597178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.597178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.391023 (E_RNA) where: Base-Base interactions energy: -1696.113 where: short stacking energy: -719.965 Base-Backbone interact. energy: 11.722 local terms energy: -733.000276 where: bonds (distance) C4'-P energy: -147.165 bonds (distance) P-C4' energy: -128.810 flat angles C4'-P-C4' energy: -147.460 flat angles P-C4'-P energy: -96.053 tors. eta vs tors. theta energy: -213.513 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2335.605426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.605426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.538660 (E_RNA) where: Base-Base interactions energy: -1612.019 where: short stacking energy: -685.400 Base-Backbone interact. energy: -0.527 local terms energy: -729.993182 where: bonds (distance) C4'-P energy: -128.112 bonds (distance) P-C4' energy: -147.246 flat angles C4'-P-C4' energy: -157.068 flat angles P-C4'-P energy: -102.676 tors. eta vs tors. theta energy: -194.891 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2289.488402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.488402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.034127 (E_RNA) where: Base-Base interactions energy: -1643.241 where: short stacking energy: -680.761 Base-Backbone interact. energy: 1.496 local terms energy: -653.289222 where: bonds (distance) C4'-P energy: -119.077 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -135.482 flat angles P-C4'-P energy: -90.477 tors. eta vs tors. theta energy: -186.727 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2179.140152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.140152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.355823 (E_RNA) where: Base-Base interactions energy: -1541.675 where: short stacking energy: -636.575 Base-Backbone interact. energy: 0.258 local terms energy: -642.939446 where: bonds (distance) C4'-P energy: -110.672 bonds (distance) P-C4' energy: -140.132 flat angles C4'-P-C4' energy: -116.676 flat angles P-C4'-P energy: -86.257 tors. eta vs tors. theta energy: -189.202 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -2042.800179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.800179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.122653 (E_RNA) where: Base-Base interactions energy: -1441.820 where: short stacking energy: -595.186 Base-Backbone interact. energy: 0.416 local terms energy: -614.718569 where: bonds (distance) C4'-P energy: -124.058 bonds (distance) P-C4' energy: -119.032 flat angles C4'-P-C4' energy: -132.768 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -161.568 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1841.383500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.383500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.781851 (E_RNA) where: Base-Base interactions energy: -1304.624 where: short stacking energy: -540.844 Base-Backbone interact. energy: -1.634 local terms energy: -554.523230 where: bonds (distance) C4'-P energy: -101.077 bonds (distance) P-C4' energy: -131.320 flat angles C4'-P-C4' energy: -106.412 flat angles P-C4'-P energy: -79.551 tors. eta vs tors. theta energy: -136.163 Dist. restrs. and SS energy: 19.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2728.644699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.644699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.691745 (E_RNA) where: Base-Base interactions energy: -1913.975 where: short stacking energy: -828.025 Base-Backbone interact. energy: -2.197 local terms energy: -815.519458 where: bonds (distance) C4'-P energy: -150.731 bonds (distance) P-C4' energy: -152.283 flat angles C4'-P-C4' energy: -169.135 flat angles P-C4'-P energy: -105.758 tors. eta vs tors. theta energy: -237.612 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2670.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.998967 (E_RNA) where: Base-Base interactions energy: -1875.397 where: short stacking energy: -796.091 Base-Backbone interact. energy: -1.136 local terms energy: -802.465195 where: bonds (distance) C4'-P energy: -147.351 bonds (distance) P-C4' energy: -145.972 flat angles C4'-P-C4' energy: -153.422 flat angles P-C4'-P energy: -115.804 tors. eta vs tors. theta energy: -239.916 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2592.951148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.951148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.605367 (E_RNA) where: Base-Base interactions energy: -1831.178 where: short stacking energy: -768.726 Base-Backbone interact. energy: -2.119 local terms energy: -762.308478 where: bonds (distance) C4'-P energy: -134.893 bonds (distance) P-C4' energy: -143.442 flat angles C4'-P-C4' energy: -155.098 flat angles P-C4'-P energy: -103.926 tors. eta vs tors. theta energy: -224.949 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2446.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.375063 (E_RNA) where: Base-Base interactions energy: -1694.298 where: short stacking energy: -714.851 Base-Backbone interact. energy: -1.983 local terms energy: -754.093495 where: bonds (distance) C4'-P energy: -140.570 bonds (distance) P-C4' energy: -143.865 flat angles C4'-P-C4' energy: -162.549 flat angles P-C4'-P energy: -99.238 tors. eta vs tors. theta energy: -207.871 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2426.257198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.257198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.441463 (E_RNA) where: Base-Base interactions energy: -1693.470 where: short stacking energy: -729.545 Base-Backbone interact. energy: -3.816 local terms energy: -742.155551 where: bonds (distance) C4'-P energy: -130.089 bonds (distance) P-C4' energy: -121.344 flat angles C4'-P-C4' energy: -158.036 flat angles P-C4'-P energy: -119.195 tors. eta vs tors. theta energy: -213.492 Dist. restrs. and SS energy: 13.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2375.849780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.849780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.203297 (E_RNA) where: Base-Base interactions energy: -1674.707 where: short stacking energy: -704.291 Base-Backbone interact. energy: 2.466 local terms energy: -707.962439 where: bonds (distance) C4'-P energy: -118.727 bonds (distance) P-C4' energy: -133.454 flat angles C4'-P-C4' energy: -150.484 flat angles P-C4'-P energy: -106.759 tors. eta vs tors. theta energy: -198.539 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2333.365067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.365067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.382512 (E_RNA) where: Base-Base interactions energy: -1638.567 where: short stacking energy: -694.833 Base-Backbone interact. energy: 0.792 local terms energy: -703.608312 where: bonds (distance) C4'-P energy: -118.261 bonds (distance) P-C4' energy: -124.999 flat angles C4'-P-C4' energy: -152.549 flat angles P-C4'-P energy: -101.127 tors. eta vs tors. theta energy: -206.672 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2118.311491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.311491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.121464 (E_RNA) where: Base-Base interactions energy: -1497.927 where: short stacking energy: -609.279 Base-Backbone interact. energy: -1.036 local terms energy: -630.158625 where: bonds (distance) C4'-P energy: -122.427 bonds (distance) P-C4' energy: -128.951 flat angles C4'-P-C4' energy: -144.433 flat angles P-C4'-P energy: -69.831 tors. eta vs tors. theta energy: -164.516 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -2097.954203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.118319 (E_RNA) where: Base-Base interactions energy: -1514.905 where: short stacking energy: -608.022 Base-Backbone interact. energy: -0.764 local terms energy: -592.449835 where: bonds (distance) C4'-P energy: -116.801 bonds (distance) P-C4' energy: -122.334 flat angles C4'-P-C4' energy: -122.149 flat angles P-C4'-P energy: -68.404 tors. eta vs tors. theta energy: -162.762 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1929.294103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.294103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.097215 (E_RNA) where: Base-Base interactions energy: -1356.315 where: short stacking energy: -540.345 Base-Backbone interact. energy: -1.491 local terms energy: -587.291543 where: bonds (distance) C4'-P energy: -116.857 bonds (distance) P-C4' energy: -111.628 flat angles C4'-P-C4' energy: -128.410 flat angles P-C4'-P energy: -78.221 tors. eta vs tors. theta energy: -152.176 Dist. restrs. and SS energy: 15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2714.717743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.717743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.617935 (E_RNA) where: Base-Base interactions energy: -1890.827 where: short stacking energy: -810.954 Base-Backbone interact. energy: -2.191 local terms energy: -824.600593 where: bonds (distance) C4'-P energy: -155.025 bonds (distance) P-C4' energy: -146.132 flat angles C4'-P-C4' energy: -173.048 flat angles P-C4'-P energy: -112.466 tors. eta vs tors. theta energy: -237.929 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2674.201272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.201272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.350755 (E_RNA) where: Base-Base interactions energy: -1871.416 where: short stacking energy: -793.587 Base-Backbone interact. energy: -3.911 local terms energy: -805.023907 where: bonds (distance) C4'-P energy: -135.902 bonds (distance) P-C4' energy: -156.882 flat angles C4'-P-C4' energy: -165.857 flat angles P-C4'-P energy: -111.485 tors. eta vs tors. theta energy: -234.898 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2632.952818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.952818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.469543 (E_RNA) where: Base-Base interactions energy: -1849.431 where: short stacking energy: -785.694 Base-Backbone interact. energy: -2.778 local terms energy: -784.261049 where: bonds (distance) C4'-P energy: -145.781 bonds (distance) P-C4' energy: -138.434 flat angles C4'-P-C4' energy: -159.485 flat angles P-C4'-P energy: -115.763 tors. eta vs tors. theta energy: -224.798 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2526.017663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.017663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.280125 (E_RNA) where: Base-Base interactions energy: -1779.024 where: short stacking energy: -757.803 Base-Backbone interact. energy: -3.528 local terms energy: -746.728270 where: bonds (distance) C4'-P energy: -136.647 bonds (distance) P-C4' energy: -122.982 flat angles C4'-P-C4' energy: -143.214 flat angles P-C4'-P energy: -106.887 tors. eta vs tors. theta energy: -236.997 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2453.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.519342 (E_RNA) where: Base-Base interactions energy: -1721.293 where: short stacking energy: -716.592 Base-Backbone interact. energy: -0.232 local terms energy: -736.994349 where: bonds (distance) C4'-P energy: -130.791 bonds (distance) P-C4' energy: -128.153 flat angles C4'-P-C4' energy: -151.529 flat angles P-C4'-P energy: -102.785 tors. eta vs tors. theta energy: -223.736 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2379.049824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.049824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.825175 (E_RNA) where: Base-Base interactions energy: -1641.837 where: short stacking energy: -687.939 Base-Backbone interact. energy: -3.712 local terms energy: -742.276771 where: bonds (distance) C4'-P energy: -141.621 bonds (distance) P-C4' energy: -131.833 flat angles C4'-P-C4' energy: -164.847 flat angles P-C4'-P energy: -100.894 tors. eta vs tors. theta energy: -203.081 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: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2297.019750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.019750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.795525 (E_RNA) where: Base-Base interactions energy: -1627.098 where: short stacking energy: -681.764 Base-Backbone interact. energy: -1.445 local terms energy: -673.251936 where: bonds (distance) C4'-P energy: -120.068 bonds (distance) P-C4' energy: -122.789 flat angles C4'-P-C4' energy: -141.722 flat angles P-C4'-P energy: -89.656 tors. eta vs tors. theta energy: -199.016 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2150.115698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.115698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.589911 (E_RNA) where: Base-Base interactions energy: -1515.029 where: short stacking energy: -637.807 Base-Backbone interact. energy: -2.853 local terms energy: -643.707612 where: bonds (distance) C4'-P energy: -128.070 bonds (distance) P-C4' energy: -123.704 flat angles C4'-P-C4' energy: -136.869 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -183.845 Dist. restrs. and SS energy: 11.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -2088.994330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.994330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.608438 (E_RNA) where: Base-Base interactions energy: -1483.309 where: short stacking energy: -585.351 Base-Backbone interact. energy: 0.728 local terms energy: -617.027071 where: bonds (distance) C4'-P energy: -127.453 bonds (distance) P-C4' energy: -89.813 flat angles C4'-P-C4' energy: -146.993 flat angles P-C4'-P energy: -80.760 tors. eta vs tors. theta energy: -172.008 Dist. restrs. and SS energy: 10.614 (S_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: 42 Temperature: 1.350000 Total energy: -1927.036446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.036446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.594954 (E_RNA) where: Base-Base interactions energy: -1377.396 where: short stacking energy: -565.113 Base-Backbone interact. energy: -0.595 local terms energy: -572.604175 where: bonds (distance) C4'-P energy: -103.158 bonds (distance) P-C4' energy: -120.416 flat angles C4'-P-C4' energy: -133.798 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -153.699 Dist. restrs. and SS energy: 23.559 (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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2763.373668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.373668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.114985 (E_RNA) where: Base-Base interactions energy: -1926.747 where: short stacking energy: -839.826 Base-Backbone interact. energy: -2.343 local terms energy: -837.024926 where: bonds (distance) C4'-P energy: -149.340 bonds (distance) P-C4' energy: -141.272 flat angles C4'-P-C4' energy: -173.117 flat angles P-C4'-P energy: -120.796 tors. eta vs tors. theta energy: -252.501 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2668.022539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.022539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.450046 (E_RNA) where: Base-Base interactions energy: -1889.986 where: short stacking energy: -823.967 Base-Backbone interact. energy: -2.428 local terms energy: -779.036409 where: bonds (distance) C4'-P energy: -145.555 bonds (distance) P-C4' energy: -130.080 flat angles C4'-P-C4' energy: -169.362 flat angles P-C4'-P energy: -97.093 tors. eta vs tors. theta energy: -236.946 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2612.002249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.002249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.267141 (E_RNA) where: Base-Base interactions energy: -1834.878 where: short stacking energy: -768.165 Base-Backbone interact. energy: -1.967 local terms energy: -778.421952 where: bonds (distance) C4'-P energy: -145.547 bonds (distance) P-C4' energy: -139.078 flat angles C4'-P-C4' energy: -162.063 flat angles P-C4'-P energy: -105.126 tors. eta vs tors. theta energy: -226.607 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2513.569102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.569102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.649721 (E_RNA) where: Base-Base interactions energy: -1779.588 where: short stacking energy: -756.704 Base-Backbone interact. energy: -1.906 local terms energy: -734.156485 where: bonds (distance) C4'-P energy: -117.815 bonds (distance) P-C4' energy: -134.137 flat angles C4'-P-C4' energy: -160.550 flat angles P-C4'-P energy: -98.694 tors. eta vs tors. theta energy: -222.961 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2460.955991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.955991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.968473 (E_RNA) where: Base-Base interactions energy: -1746.127 where: short stacking energy: -744.000 Base-Backbone interact. energy: 0.049 local terms energy: -718.890712 where: bonds (distance) C4'-P energy: -122.379 bonds (distance) P-C4' energy: -128.839 flat angles C4'-P-C4' energy: -143.751 flat angles P-C4'-P energy: -101.015 tors. eta vs tors. theta energy: -222.907 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2356.525374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.525374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.731231 (E_RNA) where: Base-Base interactions energy: -1635.168 where: short stacking energy: -694.035 Base-Backbone interact. energy: -0.777 local terms energy: -735.786647 where: bonds (distance) C4'-P energy: -143.279 bonds (distance) P-C4' energy: -139.474 flat angles C4'-P-C4' energy: -149.090 flat angles P-C4'-P energy: -89.795 tors. eta vs tors. theta energy: -214.147 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2319.967164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.967164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.426267 (E_RNA) where: Base-Base interactions energy: -1627.456 where: short stacking energy: -717.244 Base-Backbone interact. energy: -1.068 local terms energy: -699.902775 where: bonds (distance) C4'-P energy: -110.652 bonds (distance) P-C4' energy: -121.159 flat angles C4'-P-C4' energy: -153.742 flat angles P-C4'-P energy: -98.303 tors. eta vs tors. theta energy: -216.047 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2182.421531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.421531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.161336 (E_RNA) where: Base-Base interactions energy: -1517.863 where: short stacking energy: -607.285 Base-Backbone interact. energy: -1.852 local terms energy: -668.446472 where: bonds (distance) C4'-P energy: -122.394 bonds (distance) P-C4' energy: -124.713 flat angles C4'-P-C4' energy: -148.729 flat angles P-C4'-P energy: -88.002 tors. eta vs tors. theta energy: -184.609 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -2146.168037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.168037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.427358 (E_RNA) where: Base-Base interactions energy: -1492.053 where: short stacking energy: -625.495 Base-Backbone interact. energy: -1.520 local terms energy: -658.855255 where: bonds (distance) C4'-P energy: -129.192 bonds (distance) P-C4' energy: -118.570 flat angles C4'-P-C4' energy: -156.676 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -177.325 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: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1920.786112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.786112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.775867 (E_RNA) where: Base-Base interactions energy: -1357.896 where: short stacking energy: -553.825 Base-Backbone interact. energy: 1.780 local terms energy: -583.660074 where: bonds (distance) C4'-P energy: -119.502 bonds (distance) P-C4' energy: -106.977 flat angles C4'-P-C4' energy: -116.829 flat angles P-C4'-P energy: -88.891 tors. eta vs tors. theta energy: -151.461 Dist. restrs. and SS energy: 18.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2743.625820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.625820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.182820 (E_RNA) where: Base-Base interactions energy: -1929.598 where: short stacking energy: -827.911 Base-Backbone interact. energy: -4.825 local terms energy: -810.760474 where: bonds (distance) C4'-P energy: -148.858 bonds (distance) P-C4' energy: -134.693 flat angles C4'-P-C4' energy: -170.116 flat angles P-C4'-P energy: -111.023 tors. eta vs tors. theta energy: -246.070 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2682.915765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.915765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.819860 (E_RNA) where: Base-Base interactions energy: -1891.828 where: short stacking energy: -802.742 Base-Backbone interact. energy: -1.466 local terms energy: -793.525730 where: bonds (distance) C4'-P energy: -138.080 bonds (distance) P-C4' energy: -135.079 flat angles C4'-P-C4' energy: -167.787 flat angles P-C4'-P energy: -116.620 tors. eta vs tors. theta energy: -235.960 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2613.326294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.326294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.478714 (E_RNA) where: Base-Base interactions energy: -1821.696 where: short stacking energy: -781.798 Base-Backbone interact. energy: -1.656 local terms energy: -794.127054 where: bonds (distance) C4'-P energy: -137.634 bonds (distance) P-C4' energy: -152.030 flat angles C4'-P-C4' energy: -157.381 flat angles P-C4'-P energy: -114.006 tors. eta vs tors. theta energy: -233.076 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2541.825546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.825546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.589366 (E_RNA) where: Base-Base interactions energy: -1811.673 where: short stacking energy: -749.327 Base-Backbone interact. energy: -3.054 local terms energy: -729.861888 where: bonds (distance) C4'-P energy: -138.476 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -162.578 flat angles P-C4'-P energy: -86.514 tors. eta vs tors. theta energy: -207.924 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2508.889164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.889164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.713309 (E_RNA) where: Base-Base interactions energy: -1780.573 where: short stacking energy: -760.823 Base-Backbone interact. energy: 0.425 local terms energy: -731.565609 where: bonds (distance) C4'-P energy: -123.285 bonds (distance) P-C4' energy: -122.795 flat angles C4'-P-C4' energy: -158.549 flat angles P-C4'-P energy: -99.366 tors. eta vs tors. theta energy: -227.570 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2407.440542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.440542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.970967 (E_RNA) where: Base-Base interactions energy: -1694.164 where: short stacking energy: -700.301 Base-Backbone interact. energy: -3.765 local terms energy: -720.042129 where: bonds (distance) C4'-P energy: -133.823 bonds (distance) P-C4' energy: -116.305 flat angles C4'-P-C4' energy: -154.264 flat angles P-C4'-P energy: -107.540 tors. eta vs tors. theta energy: -208.110 Dist. restrs. and SS energy: 10.530 (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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2282.460149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.460149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.008158 (E_RNA) where: Base-Base interactions energy: -1626.166 where: short stacking energy: -665.244 Base-Backbone interact. energy: 0.350 local terms energy: -662.191687 where: bonds (distance) C4'-P energy: -96.008 bonds (distance) P-C4' energy: -134.527 flat angles C4'-P-C4' energy: -122.882 flat angles P-C4'-P energy: -93.115 tors. eta vs tors. theta energy: -215.659 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2121.209612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.209612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.112126 (E_RNA) where: Base-Base interactions energy: -1483.667 where: short stacking energy: -593.659 Base-Backbone interact. energy: -0.214 local terms energy: -641.231182 where: bonds (distance) C4'-P energy: -127.627 bonds (distance) P-C4' energy: -134.630 flat angles C4'-P-C4' energy: -122.062 flat angles P-C4'-P energy: -82.775 tors. eta vs tors. theta energy: -174.138 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -2107.359303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.359303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.786566 (E_RNA) where: Base-Base interactions energy: -1502.738 where: short stacking energy: -609.972 Base-Backbone interact. energy: -3.149 local terms energy: -607.900321 where: bonds (distance) C4'-P energy: -106.559 bonds (distance) P-C4' energy: -111.112 flat angles C4'-P-C4' energy: -129.963 flat angles P-C4'-P energy: -86.404 tors. eta vs tors. theta energy: -173.862 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1951.076296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.076296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.072499 (E_RNA) where: Base-Base interactions energy: -1366.794 where: short stacking energy: -569.270 Base-Backbone interact. energy: -2.461 local terms energy: -598.817963 where: bonds (distance) C4'-P energy: -107.768 bonds (distance) P-C4' energy: -110.706 flat angles C4'-P-C4' energy: -125.435 flat angles P-C4'-P energy: -83.582 tors. eta vs tors. theta energy: -171.327 Dist. restrs. and SS energy: 16.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2753.871477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.871477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.896878 (E_RNA) where: Base-Base interactions energy: -1915.997 where: short stacking energy: -837.036 Base-Backbone interact. energy: -5.717 local terms energy: -835.182958 where: bonds (distance) C4'-P energy: -150.335 bonds (distance) P-C4' energy: -154.932 flat angles C4'-P-C4' energy: -167.296 flat angles P-C4'-P energy: -119.108 tors. eta vs tors. theta energy: -243.512 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: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2691.947229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.947229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.384632 (E_RNA) where: Base-Base interactions energy: -1887.693 where: short stacking energy: -805.576 Base-Backbone interact. energy: -3.363 local terms energy: -804.328604 where: bonds (distance) C4'-P energy: -147.144 bonds (distance) P-C4' energy: -142.528 flat angles C4'-P-C4' energy: -169.998 flat angles P-C4'-P energy: -117.417 tors. eta vs tors. theta energy: -227.241 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2613.501982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.501982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.721859 (E_RNA) where: Base-Base interactions energy: -1835.934 where: short stacking energy: -770.457 Base-Backbone interact. energy: 1.411 local terms energy: -782.198573 where: bonds (distance) C4'-P energy: -142.036 bonds (distance) P-C4' energy: -138.818 flat angles C4'-P-C4' energy: -159.450 flat angles P-C4'-P energy: -106.179 tors. eta vs tors. theta energy: -235.716 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2565.944308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.944308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.787639 (E_RNA) where: Base-Base interactions energy: -1818.521 where: short stacking energy: -755.515 Base-Backbone interact. energy: 0.829 local terms energy: -752.095536 where: bonds (distance) C4'-P energy: -127.443 bonds (distance) P-C4' energy: -140.690 flat angles C4'-P-C4' energy: -152.769 flat angles P-C4'-P energy: -102.405 tors. eta vs tors. theta energy: -228.789 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2490.188157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.188157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.183007 (E_RNA) where: Base-Base interactions energy: -1761.858 where: short stacking energy: -752.230 Base-Backbone interact. energy: 3.073 local terms energy: -735.398065 where: bonds (distance) C4'-P energy: -133.036 bonds (distance) P-C4' energy: -132.776 flat angles C4'-P-C4' energy: -152.874 flat angles P-C4'-P energy: -96.343 tors. eta vs tors. theta energy: -220.369 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2429.765206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.765206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.875036 (E_RNA) where: Base-Base interactions energy: -1748.248 where: short stacking energy: -744.467 Base-Backbone interact. energy: -0.495 local terms energy: -690.131485 where: bonds (distance) C4'-P energy: -92.067 bonds (distance) P-C4' energy: -141.727 flat angles C4'-P-C4' energy: -142.758 flat angles P-C4'-P energy: -103.731 tors. eta vs tors. theta energy: -209.848 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2275.689949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.689949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.081343 (E_RNA) where: Base-Base interactions energy: -1568.670 where: short stacking energy: -651.041 Base-Backbone interact. energy: -2.734 local terms energy: -712.677879 where: bonds (distance) C4'-P energy: -137.862 bonds (distance) P-C4' energy: -132.076 flat angles C4'-P-C4' energy: -154.765 flat angles P-C4'-P energy: -81.852 tors. eta vs tors. theta energy: -206.123 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2173.105947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.105947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.327527 (E_RNA) where: Base-Base interactions energy: -1540.291 where: short stacking energy: -643.331 Base-Backbone interact. energy: -1.804 local terms energy: -634.232556 where: bonds (distance) C4'-P energy: -97.678 bonds (distance) P-C4' energy: -117.760 flat angles C4'-P-C4' energy: -152.762 flat angles P-C4'-P energy: -72.085 tors. eta vs tors. theta energy: -193.947 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -2041.094688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.094688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.296407 (E_RNA) where: Base-Base interactions energy: -1430.457 where: short stacking energy: -583.683 Base-Backbone interact. energy: -2.363 local terms energy: -618.476676 where: bonds (distance) C4'-P energy: -105.540 bonds (distance) P-C4' energy: -122.475 flat angles C4'-P-C4' energy: -140.843 flat angles P-C4'-P energy: -81.168 tors. eta vs tors. theta energy: -168.450 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1891.387604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.387604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.936560 (E_RNA) where: Base-Base interactions energy: -1355.798 where: short stacking energy: -559.028 Base-Backbone interact. energy: -1.498 local terms energy: -564.640235 where: bonds (distance) C4'-P energy: -111.858 bonds (distance) P-C4' energy: -98.656 flat angles C4'-P-C4' energy: -126.474 flat angles P-C4'-P energy: -85.520 tors. eta vs tors. theta energy: -142.132 Dist. restrs. and SS energy: 30.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2730.517269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.517269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.317962 (E_RNA) where: Base-Base interactions energy: -1919.662 where: short stacking energy: -826.419 Base-Backbone interact. energy: -3.493 local terms energy: -810.162554 where: bonds (distance) C4'-P energy: -139.560 bonds (distance) P-C4' energy: -138.867 flat angles C4'-P-C4' energy: -165.646 flat angles P-C4'-P energy: -124.266 tors. eta vs tors. theta energy: -241.823 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2704.279077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.279077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.850952 (E_RNA) where: Base-Base interactions energy: -1899.150 where: short stacking energy: -795.213 Base-Backbone interact. energy: -3.036 local terms energy: -804.665106 where: bonds (distance) C4'-P energy: -135.592 bonds (distance) P-C4' energy: -149.252 flat angles C4'-P-C4' energy: -171.104 flat angles P-C4'-P energy: -119.751 tors. eta vs tors. theta energy: -228.966 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2607.748023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.748023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.517931 (E_RNA) where: Base-Base interactions energy: -1847.417 where: short stacking energy: -783.958 Base-Backbone interact. energy: -0.440 local terms energy: -762.661227 where: bonds (distance) C4'-P energy: -150.923 bonds (distance) P-C4' energy: -114.468 flat angles C4'-P-C4' energy: -166.011 flat angles P-C4'-P energy: -97.485 tors. eta vs tors. theta energy: -233.774 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2525.947990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.947990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.890367 (E_RNA) where: Base-Base interactions energy: -1791.073 where: short stacking energy: -747.842 Base-Backbone interact. energy: -2.649 local terms energy: -734.168399 where: bonds (distance) C4'-P energy: -139.136 bonds (distance) P-C4' energy: -132.622 flat angles C4'-P-C4' energy: -151.362 flat angles P-C4'-P energy: -108.865 tors. eta vs tors. theta energy: -202.184 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2489.697881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.697881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.139207 (E_RNA) where: Base-Base interactions energy: -1734.615 where: short stacking energy: -738.106 Base-Backbone interact. energy: -2.604 local terms energy: -755.920346 where: bonds (distance) C4'-P energy: -136.081 bonds (distance) P-C4' energy: -137.911 flat angles C4'-P-C4' energy: -160.146 flat angles P-C4'-P energy: -93.134 tors. eta vs tors. theta energy: -228.649 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2409.129373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.129373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.561097 (E_RNA) where: Base-Base interactions energy: -1698.638 where: short stacking energy: -710.862 Base-Backbone interact. energy: 1.154 local terms energy: -715.077290 where: bonds (distance) C4'-P energy: -132.198 bonds (distance) P-C4' energy: -122.534 flat angles C4'-P-C4' energy: -142.837 flat angles P-C4'-P energy: -98.779 tors. eta vs tors. theta energy: -218.730 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2310.705781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.705781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.365295 (E_RNA) where: Base-Base interactions energy: -1632.340 where: short stacking energy: -686.129 Base-Backbone interact. energy: 0.942 local terms energy: -685.967176 where: bonds (distance) C4'-P energy: -114.637 bonds (distance) P-C4' energy: -115.468 flat angles C4'-P-C4' energy: -146.789 flat angles P-C4'-P energy: -104.584 tors. eta vs tors. theta energy: -204.489 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2181.928340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.928340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.143228 (E_RNA) where: Base-Base interactions energy: -1539.224 where: short stacking energy: -608.451 Base-Backbone interact. energy: -2.670 local terms energy: -644.249008 where: bonds (distance) C4'-P energy: -115.824 bonds (distance) P-C4' energy: -125.498 flat angles C4'-P-C4' energy: -132.949 flat angles P-C4'-P energy: -86.386 tors. eta vs tors. theta energy: -183.593 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -2104.888633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.888633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.104294 (E_RNA) where: Base-Base interactions energy: -1522.217 where: short stacking energy: -619.264 Base-Backbone interact. energy: -2.756 local terms energy: -587.131670 where: bonds (distance) C4'-P energy: -94.776 bonds (distance) P-C4' energy: -122.012 flat angles C4'-P-C4' energy: -133.860 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -169.092 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1924.394544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.394544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.664819 (E_RNA) where: Base-Base interactions energy: -1411.176 where: short stacking energy: -563.612 Base-Backbone interact. energy: 0.723 local terms energy: -526.211863 where: bonds (distance) C4'-P energy: -84.670 bonds (distance) P-C4' energy: -86.848 flat angles C4'-P-C4' energy: -118.151 flat angles P-C4'-P energy: -79.916 tors. eta vs tors. theta energy: -156.627 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2764.368971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.368971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.725848 (E_RNA) where: Base-Base interactions energy: -1908.303 where: short stacking energy: -850.169 Base-Backbone interact. energy: -2.408 local terms energy: -857.014407 where: bonds (distance) C4'-P energy: -154.672 bonds (distance) P-C4' energy: -161.198 flat angles C4'-P-C4' energy: -177.459 flat angles P-C4'-P energy: -113.422 tors. eta vs tors. theta energy: -250.263 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2709.770439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.731100 (E_RNA) where: Base-Base interactions energy: -1923.645 where: short stacking energy: -813.494 Base-Backbone interact. energy: -1.271 local terms energy: -786.815002 where: bonds (distance) C4'-P energy: -138.883 bonds (distance) P-C4' energy: -137.546 flat angles C4'-P-C4' energy: -164.895 flat angles P-C4'-P energy: -107.543 tors. eta vs tors. theta energy: -237.947 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2600.735283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.735283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.860934 (E_RNA) where: Base-Base interactions energy: -1816.679 where: short stacking energy: -796.030 Base-Backbone interact. energy: -3.188 local terms energy: -790.993918 where: bonds (distance) C4'-P energy: -146.879 bonds (distance) P-C4' energy: -137.103 flat angles C4'-P-C4' energy: -160.688 flat angles P-C4'-P energy: -114.416 tors. eta vs tors. theta energy: -231.908 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2588.370413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.370413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.027829 (E_RNA) where: Base-Base interactions energy: -1803.141 where: short stacking energy: -771.657 Base-Backbone interact. energy: -2.579 local terms energy: -788.308001 where: bonds (distance) C4'-P energy: -136.178 bonds (distance) P-C4' energy: -144.009 flat angles C4'-P-C4' energy: -165.471 flat angles P-C4'-P energy: -107.812 tors. eta vs tors. theta energy: -234.838 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2462.718778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.718778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.190015 (E_RNA) where: Base-Base interactions energy: -1724.461 where: short stacking energy: -741.190 Base-Backbone interact. energy: -2.443 local terms energy: -738.285883 where: bonds (distance) C4'-P energy: -131.049 bonds (distance) P-C4' energy: -116.241 flat angles C4'-P-C4' energy: -162.275 flat angles P-C4'-P energy: -110.527 tors. eta vs tors. theta energy: -218.194 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2430.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.782464 (E_RNA) where: Base-Base interactions energy: -1714.331 where: short stacking energy: -698.083 Base-Backbone interact. energy: -0.384 local terms energy: -718.067614 where: bonds (distance) C4'-P energy: -131.798 bonds (distance) P-C4' energy: -130.158 flat angles C4'-P-C4' energy: -156.221 flat angles P-C4'-P energy: -89.951 tors. eta vs tors. theta energy: -209.940 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2290.990250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.990250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.491600 (E_RNA) where: Base-Base interactions energy: -1589.029 where: short stacking energy: -668.315 Base-Backbone interact. energy: 1.502 local terms energy: -708.963890 where: bonds (distance) C4'-P energy: -132.044 bonds (distance) P-C4' energy: -130.631 flat angles C4'-P-C4' energy: -152.126 flat angles P-C4'-P energy: -100.975 tors. eta vs tors. theta energy: -193.188 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2214.783729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.783729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.102641 (E_RNA) where: Base-Base interactions energy: -1565.340 where: short stacking energy: -655.692 Base-Backbone interact. energy: 0.582 local terms energy: -657.344791 where: bonds (distance) C4'-P energy: -123.702 bonds (distance) P-C4' energy: -131.184 flat angles C4'-P-C4' energy: -129.919 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -180.683 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -2093.645686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.174959 (E_RNA) where: Base-Base interactions energy: -1475.133 where: short stacking energy: -578.364 Base-Backbone interact. energy: -0.816 local terms energy: -623.225342 where: bonds (distance) C4'-P energy: -125.220 bonds (distance) P-C4' energy: -110.104 flat angles C4'-P-C4' energy: -141.780 flat angles P-C4'-P energy: -89.607 tors. eta vs tors. theta energy: -156.515 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1874.469973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.469973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.539499 (E_RNA) where: Base-Base interactions energy: -1313.182 where: short stacking energy: -541.628 Base-Backbone interact. energy: -1.017 local terms energy: -567.340497 where: bonds (distance) C4'-P energy: -120.489 bonds (distance) P-C4' energy: -107.012 flat angles C4'-P-C4' energy: -119.583 flat angles P-C4'-P energy: -77.392 tors. eta vs tors. theta energy: -142.865 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2736.832910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.832910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.516530 (E_RNA) where: Base-Base interactions energy: -1892.478 where: short stacking energy: -831.032 Base-Backbone interact. energy: -3.038 local terms energy: -843.000504 where: bonds (distance) C4'-P energy: -141.164 bonds (distance) P-C4' energy: -155.783 flat angles C4'-P-C4' energy: -176.846 flat angles P-C4'-P energy: -116.141 tors. eta vs tors. theta energy: -253.066 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2698.771885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.771885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.950671 (E_RNA) where: Base-Base interactions energy: -1886.638 where: short stacking energy: -802.839 Base-Backbone interact. energy: 3.148 local terms energy: -818.459780 where: bonds (distance) C4'-P energy: -152.178 bonds (distance) P-C4' energy: -159.321 flat angles C4'-P-C4' energy: -161.852 flat angles P-C4'-P energy: -112.434 tors. eta vs tors. theta energy: -232.675 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2645.747323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.747323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.753019 (E_RNA) where: Base-Base interactions energy: -1860.122 where: short stacking energy: -776.275 Base-Backbone interact. energy: -2.467 local terms energy: -786.164274 where: bonds (distance) C4'-P energy: -138.319 bonds (distance) P-C4' energy: -140.209 flat angles C4'-P-C4' energy: -168.603 flat angles P-C4'-P energy: -100.639 tors. eta vs tors. theta energy: -238.395 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2551.394783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.394783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.256639 (E_RNA) where: Base-Base interactions energy: -1792.150 where: short stacking energy: -747.269 Base-Backbone interact. energy: -1.354 local terms energy: -763.752045 where: bonds (distance) C4'-P energy: -133.182 bonds (distance) P-C4' energy: -146.291 flat angles C4'-P-C4' energy: -163.176 flat angles P-C4'-P energy: -99.892 tors. eta vs tors. theta energy: -221.211 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2479.787829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.787829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.674342 (E_RNA) where: Base-Base interactions energy: -1702.434 where: short stacking energy: -729.435 Base-Backbone interact. energy: 0.323 local terms energy: -781.563306 where: bonds (distance) C4'-P energy: -147.016 bonds (distance) P-C4' energy: -135.246 flat angles C4'-P-C4' energy: -159.355 flat angles P-C4'-P energy: -108.538 tors. eta vs tors. theta energy: -231.409 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2419.985084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.985084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.118517 (E_RNA) where: Base-Base interactions energy: -1708.938 where: short stacking energy: -712.116 Base-Backbone interact. energy: 3.604 local terms energy: -717.784571 where: bonds (distance) C4'-P energy: -133.885 bonds (distance) P-C4' energy: -132.656 flat angles C4'-P-C4' energy: -140.901 flat angles P-C4'-P energy: -89.556 tors. eta vs tors. theta energy: -220.787 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2323.557985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.557985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.374756 (E_RNA) where: Base-Base interactions energy: -1652.725 where: short stacking energy: -685.452 Base-Backbone interact. energy: 0.468 local terms energy: -675.117558 where: bonds (distance) C4'-P energy: -126.649 bonds (distance) P-C4' energy: -114.271 flat angles C4'-P-C4' energy: -143.963 flat angles P-C4'-P energy: -92.492 tors. eta vs tors. theta energy: -197.743 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2196.448917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.448917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.315392 (E_RNA) where: Base-Base interactions energy: -1550.235 where: short stacking energy: -629.721 Base-Backbone interact. energy: -3.399 local terms energy: -646.681095 where: bonds (distance) C4'-P energy: -115.617 bonds (distance) P-C4' energy: -118.533 flat angles C4'-P-C4' energy: -140.041 flat angles P-C4'-P energy: -95.259 tors. eta vs tors. theta energy: -177.232 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -2083.088793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.088793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.949288 (E_RNA) where: Base-Base interactions energy: -1505.108 where: short stacking energy: -616.631 Base-Backbone interact. energy: -4.558 local terms energy: -581.283163 where: bonds (distance) C4'-P energy: -106.548 bonds (distance) P-C4' energy: -102.903 flat angles C4'-P-C4' energy: -122.329 flat angles P-C4'-P energy: -83.222 tors. eta vs tors. theta energy: -166.282 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1922.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.325931 (E_RNA) where: Base-Base interactions energy: -1369.687 where: short stacking energy: -570.722 Base-Backbone interact. energy: -0.487 local terms energy: -564.152037 where: bonds (distance) C4'-P energy: -107.767 bonds (distance) P-C4' energy: -106.733 flat angles C4'-P-C4' energy: -117.678 flat angles P-C4'-P energy: -69.788 tors. eta vs tors. theta energy: -162.186 Dist. restrs. and SS energy: 11.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2778.752314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.752314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.827568 (E_RNA) where: Base-Base interactions energy: -1960.375 where: short stacking energy: -863.202 Base-Backbone interact. energy: -2.165 local terms energy: -819.287676 where: bonds (distance) C4'-P energy: -126.609 bonds (distance) P-C4' energy: -139.547 flat angles C4'-P-C4' energy: -171.700 flat angles P-C4'-P energy: -130.270 tors. eta vs tors. theta energy: -251.161 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2713.035278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.035278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.735353 (E_RNA) where: Base-Base interactions energy: -1896.040 where: short stacking energy: -824.882 Base-Backbone interact. energy: -4.372 local terms energy: -815.323099 where: bonds (distance) C4'-P energy: -147.763 bonds (distance) P-C4' energy: -124.850 flat angles C4'-P-C4' energy: -182.292 flat angles P-C4'-P energy: -118.772 tors. eta vs tors. theta energy: -241.646 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2665.926054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.926054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.520332 (E_RNA) where: Base-Base interactions energy: -1873.643 where: short stacking energy: -781.344 Base-Backbone interact. energy: -1.469 local terms energy: -793.408446 where: bonds (distance) C4'-P energy: -146.632 bonds (distance) P-C4' energy: -138.842 flat angles C4'-P-C4' energy: -173.219 flat angles P-C4'-P energy: -100.168 tors. eta vs tors. theta energy: -234.547 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2505.487232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.487232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.610635 (E_RNA) where: Base-Base interactions energy: -1759.091 where: short stacking energy: -745.664 Base-Backbone interact. energy: -1.358 local terms energy: -747.162035 where: bonds (distance) C4'-P energy: -128.928 bonds (distance) P-C4' energy: -141.394 flat angles C4'-P-C4' energy: -162.623 flat angles P-C4'-P energy: -89.588 tors. eta vs tors. theta energy: -224.630 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2476.090455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.090455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.036279 (E_RNA) where: Base-Base interactions energy: -1763.098 where: short stacking energy: -747.579 Base-Backbone interact. energy: 7.504 local terms energy: -723.442297 where: bonds (distance) C4'-P energy: -132.320 bonds (distance) P-C4' energy: -126.063 flat angles C4'-P-C4' energy: -155.030 flat angles P-C4'-P energy: -95.230 tors. eta vs tors. theta energy: -214.800 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2425.411362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.411362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.695801 (E_RNA) where: Base-Base interactions energy: -1717.298 where: short stacking energy: -718.269 Base-Backbone interact. energy: 1.970 local terms energy: -713.367888 where: bonds (distance) C4'-P energy: -124.866 bonds (distance) P-C4' energy: -131.003 flat angles C4'-P-C4' energy: -163.504 flat angles P-C4'-P energy: -76.746 tors. eta vs tors. theta energy: -217.248 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2340.108539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.108539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.098968 (E_RNA) where: Base-Base interactions energy: -1676.889 where: short stacking energy: -697.890 Base-Backbone interact. energy: -3.092 local terms energy: -667.117767 where: bonds (distance) C4'-P energy: -127.826 bonds (distance) P-C4' energy: -117.156 flat angles C4'-P-C4' energy: -148.104 flat angles P-C4'-P energy: -86.393 tors. eta vs tors. theta energy: -187.638 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2215.790467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.790467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.973806 (E_RNA) where: Base-Base interactions energy: -1550.296 where: short stacking energy: -632.550 Base-Backbone interact. energy: -1.077 local terms energy: -668.601672 where: bonds (distance) C4'-P energy: -116.863 bonds (distance) P-C4' energy: -133.080 flat angles C4'-P-C4' energy: -133.503 flat angles P-C4'-P energy: -99.089 tors. eta vs tors. theta energy: -186.066 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -2117.975739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.975739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.255247 (E_RNA) where: Base-Base interactions energy: -1514.518 where: short stacking energy: -593.540 Base-Backbone interact. energy: -0.769 local terms energy: -609.968225 where: bonds (distance) C4'-P energy: -88.190 bonds (distance) P-C4' energy: -133.841 flat angles C4'-P-C4' energy: -122.814 flat angles P-C4'-P energy: -85.457 tors. eta vs tors. theta energy: -179.666 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1944.890166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.890166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.682457 (E_RNA) where: Base-Base interactions energy: -1404.758 where: short stacking energy: -580.042 Base-Backbone interact. energy: 1.210 local terms energy: -554.134965 where: bonds (distance) C4'-P energy: -95.349 bonds (distance) P-C4' energy: -93.175 flat angles C4'-P-C4' energy: -119.404 flat angles P-C4'-P energy: -88.783 tors. eta vs tors. theta energy: -157.424 Dist. restrs. and SS energy: 12.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2767.708009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.708009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.906714 (E_RNA) where: Base-Base interactions energy: -1928.807 where: short stacking energy: -827.159 Base-Backbone interact. energy: 0.148 local terms energy: -842.247714 where: bonds (distance) C4'-P energy: -145.769 bonds (distance) P-C4' energy: -160.735 flat angles C4'-P-C4' energy: -179.066 flat angles P-C4'-P energy: -110.769 tors. eta vs tors. theta energy: -245.909 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: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2711.842084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.842084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.762905 (E_RNA) where: Base-Base interactions energy: -1913.884 where: short stacking energy: -810.675 Base-Backbone interact. energy: -2.044 local terms energy: -797.834243 where: bonds (distance) C4'-P energy: -132.381 bonds (distance) P-C4' energy: -134.307 flat angles C4'-P-C4' energy: -167.773 flat angles P-C4'-P energy: -123.155 tors. eta vs tors. theta energy: -240.219 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2681.897184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.897184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.280199 (E_RNA) where: Base-Base interactions energy: -1879.824 where: short stacking energy: -811.179 Base-Backbone interact. energy: -1.844 local terms energy: -803.611920 where: bonds (distance) C4'-P energy: -150.096 bonds (distance) P-C4' energy: -131.927 flat angles C4'-P-C4' energy: -170.034 flat angles P-C4'-P energy: -112.403 tors. eta vs tors. theta energy: -239.151 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2531.568003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.568003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.722307 (E_RNA) where: Base-Base interactions energy: -1782.817 where: short stacking energy: -751.173 Base-Backbone interact. energy: -1.637 local terms energy: -751.267999 where: bonds (distance) C4'-P energy: -132.243 bonds (distance) P-C4' energy: -126.129 flat angles C4'-P-C4' energy: -158.618 flat angles P-C4'-P energy: -105.214 tors. eta vs tors. theta energy: -229.063 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2506.636837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.636837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.888439 (E_RNA) where: Base-Base interactions energy: -1769.619 where: short stacking energy: -750.619 Base-Backbone interact. energy: -0.198 local terms energy: -739.071517 where: bonds (distance) C4'-P energy: -128.940 bonds (distance) P-C4' energy: -139.230 flat angles C4'-P-C4' energy: -158.083 flat angles P-C4'-P energy: -96.168 tors. eta vs tors. theta energy: -216.651 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: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2426.655171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.655171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.795976 (E_RNA) where: Base-Base interactions energy: -1717.877 where: short stacking energy: -726.511 Base-Backbone interact. energy: -1.345 local terms energy: -709.574516 where: bonds (distance) C4'-P energy: -120.632 bonds (distance) P-C4' energy: -118.036 flat angles C4'-P-C4' energy: -152.613 flat angles P-C4'-P energy: -100.274 tors. eta vs tors. theta energy: -218.020 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2321.196952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.196952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.055345 (E_RNA) where: Base-Base interactions energy: -1644.083 where: short stacking energy: -665.535 Base-Backbone interact. energy: -3.407 local terms energy: -676.565241 where: bonds (distance) C4'-P energy: -97.753 bonds (distance) P-C4' energy: -133.834 flat angles C4'-P-C4' energy: -160.001 flat angles P-C4'-P energy: -86.426 tors. eta vs tors. theta energy: -198.552 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2204.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.163135 (E_RNA) where: Base-Base interactions energy: -1572.211 where: short stacking energy: -653.438 Base-Backbone interact. energy: -0.858 local terms energy: -636.093498 where: bonds (distance) C4'-P energy: -119.713 bonds (distance) P-C4' energy: -102.294 flat angles C4'-P-C4' energy: -142.268 flat angles P-C4'-P energy: -92.491 tors. eta vs tors. theta energy: -179.327 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2086.614331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.614331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.168614 (E_RNA) where: Base-Base interactions energy: -1476.658 where: short stacking energy: -605.189 Base-Backbone interact. energy: -0.702 local terms energy: -614.809481 where: bonds (distance) C4'-P energy: -105.140 bonds (distance) P-C4' energy: -108.542 flat angles C4'-P-C4' energy: -144.852 flat angles P-C4'-P energy: -74.388 tors. eta vs tors. theta energy: -181.887 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: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1963.965200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.965200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.929960 (E_RNA) where: Base-Base interactions energy: -1437.013 where: short stacking energy: -595.830 Base-Backbone interact. energy: -1.643 local terms energy: -535.273758 where: bonds (distance) C4'-P energy: -90.095 bonds (distance) P-C4' energy: -106.558 flat angles C4'-P-C4' energy: -115.298 flat angles P-C4'-P energy: -68.602 tors. eta vs tors. theta energy: -154.721 Dist. restrs. and SS energy: 9.965 (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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2788.416495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.377265 (E_RNA) where: Base-Base interactions energy: -1946.053 where: short stacking energy: -850.483 Base-Backbone interact. energy: 0.307 local terms energy: -846.630926 where: bonds (distance) C4'-P energy: -152.065 bonds (distance) P-C4' energy: -152.472 flat angles C4'-P-C4' energy: -171.891 flat angles P-C4'-P energy: -119.891 tors. eta vs tors. theta energy: -250.311 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2701.904188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.904188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.401845 (E_RNA) where: Base-Base interactions energy: -1915.976 where: short stacking energy: -798.570 Base-Backbone interact. energy: -2.120 local terms energy: -785.305639 where: bonds (distance) C4'-P energy: -147.885 bonds (distance) P-C4' energy: -144.816 flat angles C4'-P-C4' energy: -148.957 flat angles P-C4'-P energy: -112.122 tors. eta vs tors. theta energy: -231.525 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2651.415971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.415971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.993515 (E_RNA) where: Base-Base interactions energy: -1880.175 where: short stacking energy: -809.063 Base-Backbone interact. energy: -1.813 local terms energy: -772.006410 where: bonds (distance) C4'-P energy: -128.014 bonds (distance) P-C4' energy: -121.763 flat angles C4'-P-C4' energy: -190.332 flat angles P-C4'-P energy: -91.253 tors. eta vs tors. theta energy: -240.645 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2548.208211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.208211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.433245 (E_RNA) where: Base-Base interactions energy: -1792.097 where: short stacking energy: -759.092 Base-Backbone interact. energy: -1.617 local terms energy: -757.719635 where: bonds (distance) C4'-P energy: -136.313 bonds (distance) P-C4' energy: -131.266 flat angles C4'-P-C4' energy: -169.187 flat angles P-C4'-P energy: -86.044 tors. eta vs tors. theta energy: -234.910 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2506.120109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.120109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.548061 (E_RNA) where: Base-Base interactions energy: -1767.157 where: short stacking energy: -743.627 Base-Backbone interact. energy: -0.169 local terms energy: -741.222206 where: bonds (distance) C4'-P energy: -130.147 bonds (distance) P-C4' energy: -125.312 flat angles C4'-P-C4' energy: -152.726 flat angles P-C4'-P energy: -102.812 tors. eta vs tors. theta energy: -230.224 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2429.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.181497 (E_RNA) where: Base-Base interactions energy: -1729.713 where: short stacking energy: -751.942 Base-Backbone interact. energy: 1.842 local terms energy: -705.310392 where: bonds (distance) C4'-P energy: -114.653 bonds (distance) P-C4' energy: -116.033 flat angles C4'-P-C4' energy: -152.654 flat angles P-C4'-P energy: -87.475 tors. eta vs tors. theta energy: -234.496 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: 51 Temperature: 1.200000 Total energy: -2326.723791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.723791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.920891 (E_RNA) where: Base-Base interactions energy: -1645.590 where: short stacking energy: -685.445 Base-Backbone interact. energy: -1.792 local terms energy: -681.538487 where: bonds (distance) C4'-P energy: -108.838 bonds (distance) P-C4' energy: -133.937 flat angles C4'-P-C4' energy: -142.744 flat angles P-C4'-P energy: -93.293 tors. eta vs tors. theta energy: -202.727 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2221.459933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.459933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.548123 (E_RNA) where: Base-Base interactions energy: -1560.040 where: short stacking energy: -608.779 Base-Backbone interact. energy: 0.225 local terms energy: -665.733145 where: bonds (distance) C4'-P energy: -120.564 bonds (distance) P-C4' energy: -119.678 flat angles C4'-P-C4' energy: -148.764 flat angles P-C4'-P energy: -97.019 tors. eta vs tors. theta energy: -179.709 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -2061.155730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.155730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.496955 (E_RNA) where: Base-Base interactions energy: -1462.509 where: short stacking energy: -588.091 Base-Backbone interact. energy: 4.628 local terms energy: -615.615487 where: bonds (distance) C4'-P energy: -109.846 bonds (distance) P-C4' energy: -135.260 flat angles C4'-P-C4' energy: -121.321 flat angles P-C4'-P energy: -81.005 tors. eta vs tors. theta energy: -168.184 Dist. restrs. and SS energy: 12.341 (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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1987.730834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.730834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.025306 (E_RNA) where: Base-Base interactions energy: -1404.107 where: short stacking energy: -577.062 Base-Backbone interact. energy: 1.986 local terms energy: -591.903859 where: bonds (distance) C4'-P energy: -105.828 bonds (distance) P-C4' energy: -111.150 flat angles C4'-P-C4' energy: -120.134 flat angles P-C4'-P energy: -90.861 tors. eta vs tors. theta energy: -163.931 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2803.243959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.243959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.659645 (E_RNA) where: Base-Base interactions energy: -1963.101 where: short stacking energy: -851.319 Base-Backbone interact. energy: -3.769 local terms energy: -838.788905 where: bonds (distance) C4'-P energy: -142.050 bonds (distance) P-C4' energy: -140.710 flat angles C4'-P-C4' energy: -167.941 flat angles P-C4'-P energy: -128.167 tors. eta vs tors. theta energy: -259.921 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2714.853717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.853717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.914288 (E_RNA) where: Base-Base interactions energy: -1878.698 where: short stacking energy: -809.301 Base-Backbone interact. energy: -2.328 local terms energy: -837.889178 where: bonds (distance) C4'-P energy: -147.826 bonds (distance) P-C4' energy: -156.198 flat angles C4'-P-C4' energy: -173.677 flat angles P-C4'-P energy: -115.867 tors. eta vs tors. theta energy: -244.322 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2652.928525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.928525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.779476 (E_RNA) where: Base-Base interactions energy: -1851.556 where: short stacking energy: -770.417 Base-Backbone interact. energy: -1.012 local terms energy: -804.211198 where: bonds (distance) C4'-P energy: -135.370 bonds (distance) P-C4' energy: -161.669 flat angles C4'-P-C4' energy: -165.922 flat angles P-C4'-P energy: -107.283 tors. eta vs tors. theta energy: -233.968 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2580.556496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.556496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.111493 (E_RNA) where: Base-Base interactions energy: -1800.835 where: short stacking energy: -782.922 Base-Backbone interact. energy: -3.943 local terms energy: -778.333653 where: bonds (distance) C4'-P energy: -128.093 bonds (distance) P-C4' energy: -143.657 flat angles C4'-P-C4' energy: -165.830 flat angles P-C4'-P energy: -103.540 tors. eta vs tors. theta energy: -237.213 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2514.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.884722 (E_RNA) where: Base-Base interactions energy: -1789.804 where: short stacking energy: -753.723 Base-Backbone interact. energy: 0.261 local terms energy: -726.341690 where: bonds (distance) C4'-P energy: -136.704 bonds (distance) P-C4' energy: -139.184 flat angles C4'-P-C4' energy: -134.899 flat angles P-C4'-P energy: -95.792 tors. eta vs tors. theta energy: -219.763 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2387.178485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.178485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.267136 (E_RNA) where: Base-Base interactions energy: -1673.682 where: short stacking energy: -702.391 Base-Backbone interact. energy: 1.246 local terms energy: -718.831125 where: bonds (distance) C4'-P energy: -129.628 bonds (distance) P-C4' energy: -124.086 flat angles C4'-P-C4' energy: -148.445 flat angles P-C4'-P energy: -111.091 tors. eta vs tors. theta energy: -205.581 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2344.255989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.255989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.615370 (E_RNA) where: Base-Base interactions energy: -1639.820 where: short stacking energy: -685.153 Base-Backbone interact. energy: 1.991 local terms energy: -709.785825 where: bonds (distance) C4'-P energy: -121.712 bonds (distance) P-C4' energy: -142.771 flat angles C4'-P-C4' energy: -144.859 flat angles P-C4'-P energy: -93.493 tors. eta vs tors. theta energy: -206.950 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2217.377639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.377639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.881485 (E_RNA) where: Base-Base interactions energy: -1567.491 where: short stacking energy: -643.386 Base-Backbone interact. energy: 1.506 local terms energy: -653.896389 where: bonds (distance) C4'-P energy: -112.917 bonds (distance) P-C4' energy: -135.908 flat angles C4'-P-C4' energy: -142.138 flat angles P-C4'-P energy: -86.965 tors. eta vs tors. theta energy: -175.968 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -2050.879950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.879950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.111049 (E_RNA) where: Base-Base interactions energy: -1458.982 where: short stacking energy: -610.725 Base-Backbone interact. energy: -1.832 local terms energy: -606.296873 where: bonds (distance) C4'-P energy: -102.516 bonds (distance) P-C4' energy: -109.296 flat angles C4'-P-C4' energy: -131.730 flat angles P-C4'-P energy: -92.283 tors. eta vs tors. theta energy: -170.473 Dist. restrs. and SS energy: 16.231 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1991.253300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.253300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.883117 (E_RNA) where: Base-Base interactions energy: -1403.916 where: short stacking energy: -576.370 Base-Backbone interact. energy: -2.467 local terms energy: -606.500142 where: bonds (distance) C4'-P energy: -117.529 bonds (distance) P-C4' energy: -122.146 flat angles C4'-P-C4' energy: -118.271 flat angles P-C4'-P energy: -90.049 tors. eta vs tors. theta energy: -158.505 Dist. restrs. and SS energy: 21.630 (S_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: 53 Temperature: 0.900000 Total energy: -2790.216348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.216348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.313359 (E_RNA) where: Base-Base interactions energy: -1943.286 where: short stacking energy: -844.770 Base-Backbone interact. energy: 1.043 local terms energy: -850.070271 where: bonds (distance) C4'-P energy: -152.584 bonds (distance) P-C4' energy: -158.347 flat angles C4'-P-C4' energy: -172.623 flat angles P-C4'-P energy: -122.710 tors. eta vs tors. theta energy: -243.807 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2676.476148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.476148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.206373 (E_RNA) where: Base-Base interactions energy: -1884.266 where: short stacking energy: -793.389 Base-Backbone interact. energy: -1.126 local terms energy: -792.814216 where: bonds (distance) C4'-P energy: -136.720 bonds (distance) P-C4' energy: -150.239 flat angles C4'-P-C4' energy: -168.893 flat angles P-C4'-P energy: -104.690 tors. eta vs tors. theta energy: -232.272 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2652.884005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.884005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.888151 (E_RNA) where: Base-Base interactions energy: -1884.016 where: short stacking energy: -788.301 Base-Backbone interact. energy: -1.152 local terms energy: -771.720089 where: bonds (distance) C4'-P energy: -134.704 bonds (distance) P-C4' energy: -129.242 flat angles C4'-P-C4' energy: -159.151 flat angles P-C4'-P energy: -113.437 tors. eta vs tors. theta energy: -235.186 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: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2598.982412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.982412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.871185 (E_RNA) where: Base-Base interactions energy: -1837.025 where: short stacking energy: -791.878 Base-Backbone interact. energy: -0.906 local terms energy: -764.939694 where: bonds (distance) C4'-P energy: -120.474 bonds (distance) P-C4' energy: -129.584 flat angles C4'-P-C4' energy: -165.110 flat angles P-C4'-P energy: -105.756 tors. eta vs tors. theta energy: -244.015 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2470.453097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.453097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.600009 (E_RNA) where: Base-Base interactions energy: -1732.817 where: short stacking energy: -726.598 Base-Backbone interact. energy: -1.960 local terms energy: -739.823022 where: bonds (distance) C4'-P energy: -122.535 bonds (distance) P-C4' energy: -136.704 flat angles C4'-P-C4' energy: -161.248 flat angles P-C4'-P energy: -91.630 tors. eta vs tors. theta energy: -227.705 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2427.609268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.609268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.669606 (E_RNA) where: Base-Base interactions energy: -1724.208 where: short stacking energy: -723.509 Base-Backbone interact. energy: -1.106 local terms energy: -705.355284 where: bonds (distance) C4'-P energy: -109.762 bonds (distance) P-C4' energy: -117.189 flat angles C4'-P-C4' energy: -154.978 flat angles P-C4'-P energy: -95.019 tors. eta vs tors. theta energy: -228.407 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2316.611668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.611668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.875816 (E_RNA) where: Base-Base interactions energy: -1641.827 where: short stacking energy: -701.286 Base-Backbone interact. energy: -2.718 local terms energy: -675.331238 where: bonds (distance) C4'-P energy: -114.759 bonds (distance) P-C4' energy: -128.558 flat angles C4'-P-C4' energy: -144.803 flat angles P-C4'-P energy: -81.568 tors. eta vs tors. theta energy: -205.644 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2215.009331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.009331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.363673 (E_RNA) where: Base-Base interactions energy: -1574.549 where: short stacking energy: -660.780 Base-Backbone interact. energy: -1.369 local terms energy: -644.446481 where: bonds (distance) C4'-P energy: -97.927 bonds (distance) P-C4' energy: -126.351 flat angles C4'-P-C4' energy: -142.802 flat angles P-C4'-P energy: -93.365 tors. eta vs tors. theta energy: -184.000 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -2051.164718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.333805 (E_RNA) where: Base-Base interactions energy: -1438.809 where: short stacking energy: -588.153 Base-Backbone interact. energy: -2.554 local terms energy: -619.970304 where: bonds (distance) C4'-P energy: -115.654 bonds (distance) P-C4' energy: -119.493 flat angles C4'-P-C4' energy: -136.779 flat angles P-C4'-P energy: -88.330 tors. eta vs tors. theta energy: -159.714 Dist. restrs. and SS energy: 10.169 (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: 53 Temperature: 1.350000 Total energy: -2034.914355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.914355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.009043 (E_RNA) where: Base-Base interactions energy: -1470.044 where: short stacking energy: -595.163 Base-Backbone interact. energy: 3.093 local terms energy: -579.058138 where: bonds (distance) C4'-P energy: -114.979 bonds (distance) P-C4' energy: -97.568 flat angles C4'-P-C4' energy: -126.769 flat angles P-C4'-P energy: -76.455 tors. eta vs tors. theta energy: -163.287 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2794.056317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.056317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.789730 (E_RNA) where: Base-Base interactions energy: -1959.648 where: short stacking energy: -852.788 Base-Backbone interact. energy: -0.132 local terms energy: -838.009316 where: bonds (distance) C4'-P energy: -142.980 bonds (distance) P-C4' energy: -154.945 flat angles C4'-P-C4' energy: -171.184 flat angles P-C4'-P energy: -117.087 tors. eta vs tors. theta energy: -251.814 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2716.597677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.597677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.619809 (E_RNA) where: Base-Base interactions energy: -1913.886 where: short stacking energy: -812.116 Base-Backbone interact. energy: -1.478 local terms energy: -803.254970 where: bonds (distance) C4'-P energy: -143.858 bonds (distance) P-C4' energy: -133.481 flat angles C4'-P-C4' energy: -160.937 flat angles P-C4'-P energy: -120.064 tors. eta vs tors. theta energy: -244.914 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2635.130275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.130275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.313550 (E_RNA) where: Base-Base interactions energy: -1845.122 where: short stacking energy: -787.321 Base-Backbone interact. energy: -0.314 local terms energy: -791.877552 where: bonds (distance) C4'-P energy: -155.098 bonds (distance) P-C4' energy: -129.473 flat angles C4'-P-C4' energy: -164.076 flat angles P-C4'-P energy: -109.411 tors. eta vs tors. theta energy: -233.819 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2586.944349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.944349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.813339 (E_RNA) where: Base-Base interactions energy: -1824.756 where: short stacking energy: -768.289 Base-Backbone interact. energy: -0.809 local terms energy: -764.248591 where: bonds (distance) C4'-P energy: -127.117 bonds (distance) P-C4' energy: -141.817 flat angles C4'-P-C4' energy: -170.745 flat angles P-C4'-P energy: -98.444 tors. eta vs tors. theta energy: -226.126 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2465.476579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.476579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.933508 (E_RNA) where: Base-Base interactions energy: -1732.861 where: short stacking energy: -738.238 Base-Backbone interact. energy: -2.022 local terms energy: -733.050225 where: bonds (distance) C4'-P energy: -128.614 bonds (distance) P-C4' energy: -133.401 flat angles C4'-P-C4' energy: -149.146 flat angles P-C4'-P energy: -107.696 tors. eta vs tors. theta energy: -214.193 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2407.958325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.958325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.520357 (E_RNA) where: Base-Base interactions energy: -1696.281 where: short stacking energy: -724.584 Base-Backbone interact. energy: 2.243 local terms energy: -719.482799 where: bonds (distance) C4'-P energy: -136.857 bonds (distance) P-C4' energy: -123.833 flat angles C4'-P-C4' energy: -151.087 flat angles P-C4'-P energy: -96.115 tors. eta vs tors. theta energy: -211.591 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2364.152329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.152329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.779079 (E_RNA) where: Base-Base interactions energy: -1660.163 where: short stacking energy: -698.092 Base-Backbone interact. energy: -2.511 local terms energy: -704.105240 where: bonds (distance) C4'-P energy: -119.047 bonds (distance) P-C4' energy: -138.006 flat angles C4'-P-C4' energy: -144.421 flat angles P-C4'-P energy: -92.447 tors. eta vs tors. theta energy: -210.185 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2236.980133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.980133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.412466 (E_RNA) where: Base-Base interactions energy: -1590.762 where: short stacking energy: -678.733 Base-Backbone interact. energy: -0.689 local terms energy: -651.961301 where: bonds (distance) C4'-P energy: -118.191 bonds (distance) P-C4' energy: -119.879 flat angles C4'-P-C4' energy: -147.750 flat angles P-C4'-P energy: -74.552 tors. eta vs tors. theta energy: -191.588 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -2009.458715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.458715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.427367 (E_RNA) where: Base-Base interactions energy: -1475.972 where: short stacking energy: -566.163 Base-Backbone interact. energy: -0.553 local terms energy: -541.903125 where: bonds (distance) C4'-P energy: -99.361 bonds (distance) P-C4' energy: -107.875 flat angles C4'-P-C4' energy: -121.462 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: -150.831 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1987.694577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.694577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.363075 (E_RNA) where: Base-Base interactions energy: -1398.247 where: short stacking energy: -577.674 Base-Backbone interact. energy: -2.731 local terms energy: -597.385799 where: bonds (distance) C4'-P energy: -115.530 bonds (distance) P-C4' energy: -102.407 flat angles C4'-P-C4' energy: -141.421 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -159.444 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2812.432714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.432714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.919318 (E_RNA) where: Base-Base interactions energy: -1964.128 where: short stacking energy: -857.723 Base-Backbone interact. energy: -0.836 local terms energy: -849.955235 where: bonds (distance) C4'-P energy: -150.044 bonds (distance) P-C4' energy: -146.133 flat angles C4'-P-C4' energy: -183.625 flat angles P-C4'-P energy: -120.239 tors. eta vs tors. theta energy: -249.913 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2728.413210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.413210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.291962 (E_RNA) where: Base-Base interactions energy: -1933.396 where: short stacking energy: -809.111 Base-Backbone interact. energy: 3.014 local terms energy: -800.909625 where: bonds (distance) C4'-P energy: -146.485 bonds (distance) P-C4' energy: -133.468 flat angles C4'-P-C4' energy: -174.769 flat angles P-C4'-P energy: -109.101 tors. eta vs tors. theta energy: -237.085 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2622.844206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.844206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.254873 (E_RNA) where: Base-Base interactions energy: -1848.272 where: short stacking energy: -827.747 Base-Backbone interact. energy: -1.368 local terms energy: -775.614608 where: bonds (distance) C4'-P energy: -131.165 bonds (distance) P-C4' energy: -137.263 flat angles C4'-P-C4' energy: -163.984 flat angles P-C4'-P energy: -102.259 tors. eta vs tors. theta energy: -240.944 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2593.572501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.572501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.009907 (E_RNA) where: Base-Base interactions energy: -1831.736 where: short stacking energy: -783.007 Base-Backbone interact. energy: -3.409 local terms energy: -760.865686 where: bonds (distance) C4'-P energy: -129.947 bonds (distance) P-C4' energy: -133.513 flat angles C4'-P-C4' energy: -155.317 flat angles P-C4'-P energy: -113.314 tors. eta vs tors. theta energy: -228.774 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2452.734805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.734805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.008498 (E_RNA) where: Base-Base interactions energy: -1734.281 where: short stacking energy: -707.070 Base-Backbone interact. energy: -2.508 local terms energy: -718.219323 where: bonds (distance) C4'-P energy: -133.653 bonds (distance) P-C4' energy: -139.116 flat angles C4'-P-C4' energy: -145.512 flat angles P-C4'-P energy: -96.500 tors. eta vs tors. theta energy: -203.437 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2365.696605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.696605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.720118 (E_RNA) where: Base-Base interactions energy: -1655.764 where: short stacking energy: -713.273 Base-Backbone interact. energy: 2.714 local terms energy: -716.670317 where: bonds (distance) C4'-P energy: -130.099 bonds (distance) P-C4' energy: -124.986 flat angles C4'-P-C4' energy: -148.486 flat angles P-C4'-P energy: -98.083 tors. eta vs tors. theta energy: -215.017 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2286.944290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.944290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.122300 (E_RNA) where: Base-Base interactions energy: -1609.115 where: short stacking energy: -640.706 Base-Backbone interact. energy: -3.054 local terms energy: -677.953618 where: bonds (distance) C4'-P energy: -137.667 bonds (distance) P-C4' energy: -106.946 flat angles C4'-P-C4' energy: -153.161 flat angles P-C4'-P energy: -80.215 tors. eta vs tors. theta energy: -199.964 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2215.353082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.353082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.805481 (E_RNA) where: Base-Base interactions energy: -1569.267 where: short stacking energy: -639.796 Base-Backbone interact. energy: 1.948 local terms energy: -651.486943 where: bonds (distance) C4'-P energy: -116.539 bonds (distance) P-C4' energy: -112.342 flat angles C4'-P-C4' energy: -149.071 flat angles P-C4'-P energy: -95.089 tors. eta vs tors. theta energy: -178.446 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -2056.447739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.447739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.969247 (E_RNA) where: Base-Base interactions energy: -1453.089 where: short stacking energy: -599.922 Base-Backbone interact. energy: -1.984 local terms energy: -613.895802 where: bonds (distance) C4'-P energy: -118.841 bonds (distance) P-C4' energy: -109.844 flat angles C4'-P-C4' energy: -130.201 flat angles P-C4'-P energy: -86.115 tors. eta vs tors. theta energy: -168.896 Dist. restrs. and SS energy: 12.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -2025.358637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.358637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.923041 (E_RNA) where: Base-Base interactions energy: -1424.043 where: short stacking energy: -585.443 Base-Backbone interact. energy: 1.631 local terms energy: -607.510881 where: bonds (distance) C4'-P energy: -110.345 bonds (distance) P-C4' energy: -129.864 flat angles C4'-P-C4' energy: -132.918 flat angles P-C4'-P energy: -74.906 tors. eta vs tors. theta energy: -159.478 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2778.420006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.420006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.838006 (E_RNA) where: Base-Base interactions energy: -1945.741 where: short stacking energy: -853.569 Base-Backbone interact. energy: -2.091 local terms energy: -833.005147 where: bonds (distance) C4'-P energy: -152.767 bonds (distance) P-C4' energy: -143.946 flat angles C4'-P-C4' energy: -178.067 flat angles P-C4'-P energy: -114.370 tors. eta vs tors. theta energy: -243.855 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2719.690799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.690799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.287956 (E_RNA) where: Base-Base interactions energy: -1925.419 where: short stacking energy: -821.418 Base-Backbone interact. energy: -0.662 local terms energy: -796.206974 where: bonds (distance) C4'-P energy: -137.240 bonds (distance) P-C4' energy: -141.427 flat angles C4'-P-C4' energy: -159.114 flat angles P-C4'-P energy: -115.508 tors. eta vs tors. theta energy: -242.919 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2642.319054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.319054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.778269 (E_RNA) where: Base-Base interactions energy: -1854.268 where: short stacking energy: -809.151 Base-Backbone interact. energy: -2.153 local terms energy: -787.357463 where: bonds (distance) C4'-P energy: -135.636 bonds (distance) P-C4' energy: -147.881 flat angles C4'-P-C4' energy: -157.691 flat angles P-C4'-P energy: -104.036 tors. eta vs tors. theta energy: -242.114 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2582.025120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.025120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.745336 (E_RNA) where: Base-Base interactions energy: -1807.185 where: short stacking energy: -776.306 Base-Backbone interact. energy: -0.745 local terms energy: -776.815905 where: bonds (distance) C4'-P energy: -120.007 bonds (distance) P-C4' energy: -138.939 flat angles C4'-P-C4' energy: -167.132 flat angles P-C4'-P energy: -110.976 tors. eta vs tors. theta energy: -239.761 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2459.930316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.930316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.625466 (E_RNA) where: Base-Base interactions energy: -1741.437 where: short stacking energy: -725.115 Base-Backbone interact. energy: -1.201 local terms energy: -719.987401 where: bonds (distance) C4'-P energy: -125.119 bonds (distance) P-C4' energy: -126.832 flat angles C4'-P-C4' energy: -154.987 flat angles P-C4'-P energy: -105.527 tors. eta vs tors. theta energy: -207.523 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2411.142756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.142756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.996936 (E_RNA) where: Base-Base interactions energy: -1674.329 where: short stacking energy: -712.297 Base-Backbone interact. energy: -1.175 local terms energy: -741.492946 where: bonds (distance) C4'-P energy: -130.687 bonds (distance) P-C4' energy: -132.467 flat angles C4'-P-C4' energy: -160.255 flat angles P-C4'-P energy: -106.477 tors. eta vs tors. theta energy: -211.607 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2302.341080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.341080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.633751 (E_RNA) where: Base-Base interactions energy: -1626.483 where: short stacking energy: -681.994 Base-Backbone interact. energy: -2.738 local terms energy: -681.413232 where: bonds (distance) C4'-P energy: -125.284 bonds (distance) P-C4' energy: -120.468 flat angles C4'-P-C4' energy: -148.045 flat angles P-C4'-P energy: -95.226 tors. eta vs tors. theta energy: -192.390 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2153.901082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.901082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.930594 (E_RNA) where: Base-Base interactions energy: -1498.975 where: short stacking energy: -625.964 Base-Backbone interact. energy: 0.970 local terms energy: -660.925756 where: bonds (distance) C4'-P energy: -129.293 bonds (distance) P-C4' energy: -116.398 flat angles C4'-P-C4' energy: -129.152 flat angles P-C4'-P energy: -114.517 tors. eta vs tors. theta energy: -171.566 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -2137.015815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.015815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.681654 (E_RNA) where: Base-Base interactions energy: -1529.529 where: short stacking energy: -654.717 Base-Backbone interact. energy: -0.150 local terms energy: -625.002785 where: bonds (distance) C4'-P energy: -117.900 bonds (distance) P-C4' energy: -93.405 flat angles C4'-P-C4' energy: -132.278 flat angles P-C4'-P energy: -94.722 tors. eta vs tors. theta energy: -186.699 Dist. restrs. and SS energy: 17.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -2000.103336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.103336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.274636 (E_RNA) where: Base-Base interactions energy: -1435.309 where: short stacking energy: -601.610 Base-Backbone interact. energy: 1.580 local terms energy: -580.546271 where: bonds (distance) C4'-P energy: -112.180 bonds (distance) P-C4' energy: -98.100 flat angles C4'-P-C4' energy: -123.310 flat angles P-C4'-P energy: -86.152 tors. eta vs tors. theta energy: -160.805 Dist. restrs. and SS energy: 14.171 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2772.359708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.359708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.779257 (E_RNA) where: Base-Base interactions energy: -1938.899 where: short stacking energy: -837.530 Base-Backbone interact. energy: -0.968 local terms energy: -834.912401 where: bonds (distance) C4'-P energy: -146.815 bonds (distance) P-C4' energy: -147.362 flat angles C4'-P-C4' energy: -172.173 flat angles P-C4'-P energy: -120.739 tors. eta vs tors. theta energy: -247.823 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2710.060753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.060753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.147944 (E_RNA) where: Base-Base interactions energy: -1899.256 where: short stacking energy: -818.403 Base-Backbone interact. energy: -1.068 local terms energy: -812.823738 where: bonds (distance) C4'-P energy: -138.509 bonds (distance) P-C4' energy: -160.430 flat angles C4'-P-C4' energy: -159.725 flat angles P-C4'-P energy: -116.223 tors. eta vs tors. theta energy: -237.937 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2613.638348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.638348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.594014 (E_RNA) where: Base-Base interactions energy: -1827.680 where: short stacking energy: -762.475 Base-Backbone interact. energy: -1.501 local terms energy: -786.412769 where: bonds (distance) C4'-P energy: -139.965 bonds (distance) P-C4' energy: -139.631 flat angles C4'-P-C4' energy: -172.576 flat angles P-C4'-P energy: -106.901 tors. eta vs tors. theta energy: -227.340 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2603.375307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.375307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.902758 (E_RNA) where: Base-Base interactions energy: -1848.912 where: short stacking energy: -779.095 Base-Backbone interact. energy: -3.797 local terms energy: -753.193330 where: bonds (distance) C4'-P energy: -153.229 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -161.173 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -220.958 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2469.376187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.376187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.054195 (E_RNA) where: Base-Base interactions energy: -1727.692 where: short stacking energy: -736.817 Base-Backbone interact. energy: -1.948 local terms energy: -742.414675 where: bonds (distance) C4'-P energy: -134.111 bonds (distance) P-C4' energy: -136.799 flat angles C4'-P-C4' energy: -153.456 flat angles P-C4'-P energy: -101.294 tors. eta vs tors. theta energy: -216.755 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2370.316745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.316745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.614021 (E_RNA) where: Base-Base interactions energy: -1674.639 where: short stacking energy: -690.444 Base-Backbone interact. energy: -1.146 local terms energy: -696.829149 where: bonds (distance) C4'-P energy: -121.885 bonds (distance) P-C4' energy: -122.383 flat angles C4'-P-C4' energy: -150.314 flat angles P-C4'-P energy: -94.398 tors. eta vs tors. theta energy: -207.850 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2317.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.244573 (E_RNA) where: Base-Base interactions energy: -1653.561 where: short stacking energy: -699.876 Base-Backbone interact. energy: 2.808 local terms energy: -678.491619 where: bonds (distance) C4'-P energy: -106.139 bonds (distance) P-C4' energy: -119.129 flat angles C4'-P-C4' energy: -159.486 flat angles P-C4'-P energy: -88.434 tors. eta vs tors. theta energy: -205.304 Dist. restrs. and SS energy: 11.936 (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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2155.245258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.245258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.543072 (E_RNA) where: Base-Base interactions energy: -1528.258 where: short stacking energy: -626.072 Base-Backbone interact. energy: -3.392 local terms energy: -632.892957 where: bonds (distance) C4'-P energy: -118.810 bonds (distance) P-C4' energy: -119.126 flat angles C4'-P-C4' energy: -136.720 flat angles P-C4'-P energy: -77.255 tors. eta vs tors. theta energy: -180.981 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2137.966951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.966951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.764897 (E_RNA) where: Base-Base interactions energy: -1548.184 where: short stacking energy: -610.005 Base-Backbone interact. energy: 2.831 local terms energy: -600.412241 where: bonds (distance) C4'-P energy: -106.010 bonds (distance) P-C4' energy: -122.525 flat angles C4'-P-C4' energy: -124.280 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -171.902 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -2025.563626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.563626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.657041 (E_RNA) where: Base-Base interactions energy: -1453.917 where: short stacking energy: -565.720 Base-Backbone interact. energy: 4.843 local terms energy: -589.582578 where: bonds (distance) C4'-P energy: -92.575 bonds (distance) P-C4' energy: -129.379 flat angles C4'-P-C4' energy: -134.499 flat angles P-C4'-P energy: -87.707 tors. eta vs tors. theta energy: -145.423 Dist. restrs. and SS energy: 13.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2803.649981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.090301 (E_RNA) where: Base-Base interactions energy: -1970.699 where: short stacking energy: -851.123 Base-Backbone interact. energy: -1.466 local terms energy: -833.924602 where: bonds (distance) C4'-P energy: -134.644 bonds (distance) P-C4' energy: -145.308 flat angles C4'-P-C4' energy: -173.178 flat angles P-C4'-P energy: -131.790 tors. eta vs tors. theta energy: -249.004 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2689.382585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.382585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.614870 (E_RNA) where: Base-Base interactions energy: -1902.594 where: short stacking energy: -814.158 Base-Backbone interact. energy: -0.973 local terms energy: -788.048085 where: bonds (distance) C4'-P energy: -127.848 bonds (distance) P-C4' energy: -134.595 flat angles C4'-P-C4' energy: -171.213 flat angles P-C4'-P energy: -105.637 tors. eta vs tors. theta energy: -248.757 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2622.169054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.169054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.908392 (E_RNA) where: Base-Base interactions energy: -1847.127 where: short stacking energy: -790.132 Base-Backbone interact. energy: 0.337 local terms energy: -777.118538 where: bonds (distance) C4'-P energy: -136.112 bonds (distance) P-C4' energy: -135.553 flat angles C4'-P-C4' energy: -163.510 flat angles P-C4'-P energy: -110.686 tors. eta vs tors. theta energy: -231.257 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2611.883749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.883749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.353676 (E_RNA) where: Base-Base interactions energy: -1841.745 where: short stacking energy: -774.020 Base-Backbone interact. energy: -1.628 local terms energy: -770.980550 where: bonds (distance) C4'-P energy: -123.417 bonds (distance) P-C4' energy: -145.523 flat angles C4'-P-C4' energy: -159.844 flat angles P-C4'-P energy: -110.208 tors. eta vs tors. theta energy: -231.990 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2478.382950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.382950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.073681 (E_RNA) where: Base-Base interactions energy: -1731.581 where: short stacking energy: -744.099 Base-Backbone interact. energy: -2.087 local terms energy: -747.406605 where: bonds (distance) C4'-P energy: -139.869 bonds (distance) P-C4' energy: -131.020 flat angles C4'-P-C4' energy: -158.602 flat angles P-C4'-P energy: -97.563 tors. eta vs tors. theta energy: -220.352 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2372.129896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.129896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.006018 (E_RNA) where: Base-Base interactions energy: -1699.011 where: short stacking energy: -702.243 Base-Backbone interact. energy: -2.738 local terms energy: -673.256336 where: bonds (distance) C4'-P energy: -116.363 bonds (distance) P-C4' energy: -113.379 flat angles C4'-P-C4' energy: -143.940 flat angles P-C4'-P energy: -83.427 tors. eta vs tors. theta energy: -216.148 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2308.601415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.601415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.479256 (E_RNA) where: Base-Base interactions energy: -1619.955 where: short stacking energy: -661.827 Base-Backbone interact. energy: -3.040 local terms energy: -690.484358 where: bonds (distance) C4'-P energy: -120.823 bonds (distance) P-C4' energy: -124.080 flat angles C4'-P-C4' energy: -153.158 flat angles P-C4'-P energy: -94.923 tors. eta vs tors. theta energy: -197.500 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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2188.975332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.975332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.015021 (E_RNA) where: Base-Base interactions energy: -1543.247 where: short stacking energy: -635.271 Base-Backbone interact. energy: 1.311 local terms energy: -651.078600 where: bonds (distance) C4'-P energy: -107.025 bonds (distance) P-C4' energy: -134.040 flat angles C4'-P-C4' energy: -133.543 flat angles P-C4'-P energy: -95.289 tors. eta vs tors. theta energy: -181.181 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -2092.861757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.861757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.761201 (E_RNA) where: Base-Base interactions energy: -1492.728 where: short stacking energy: -595.392 Base-Backbone interact. energy: -0.562 local terms energy: -609.470466 where: bonds (distance) C4'-P energy: -102.510 bonds (distance) P-C4' energy: -129.321 flat angles C4'-P-C4' energy: -135.360 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -169.031 Dist. restrs. and SS energy: 9.899 (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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -2039.885488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.885488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.914963 (E_RNA) where: Base-Base interactions energy: -1455.906 where: short stacking energy: -591.640 Base-Backbone interact. energy: -3.669 local terms energy: -588.339800 where: bonds (distance) C4'-P energy: -100.496 bonds (distance) P-C4' energy: -113.600 flat angles C4'-P-C4' energy: -123.635 flat angles P-C4'-P energy: -73.274 tors. eta vs tors. theta energy: -177.335 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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2773.942084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.658090 (E_RNA) where: Base-Base interactions energy: -1962.827 where: short stacking energy: -857.775 Base-Backbone interact. energy: -3.150 local terms energy: -813.681075 where: bonds (distance) C4'-P energy: -143.949 bonds (distance) P-C4' energy: -148.344 flat angles C4'-P-C4' energy: -161.013 flat angles P-C4'-P energy: -123.103 tors. eta vs tors. theta energy: -237.271 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2697.480991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.480991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.114295 (E_RNA) where: Base-Base interactions energy: -1882.609 where: short stacking energy: -829.226 Base-Backbone interact. energy: -1.647 local terms energy: -815.858134 where: bonds (distance) C4'-P energy: -139.355 bonds (distance) P-C4' energy: -141.071 flat angles C4'-P-C4' energy: -171.423 flat angles P-C4'-P energy: -116.803 tors. eta vs tors. theta energy: -247.206 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2659.881522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.881522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.573693 (E_RNA) where: Base-Base interactions energy: -1860.203 where: short stacking energy: -809.681 Base-Backbone interact. energy: -1.812 local terms energy: -799.558617 where: bonds (distance) C4'-P energy: -132.543 bonds (distance) P-C4' energy: -137.334 flat angles C4'-P-C4' energy: -167.833 flat angles P-C4'-P energy: -118.664 tors. eta vs tors. theta energy: -243.185 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2579.921282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.921282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.872181 (E_RNA) where: Base-Base interactions energy: -1809.256 where: short stacking energy: -766.098 Base-Backbone interact. energy: -1.665 local terms energy: -773.951910 where: bonds (distance) C4'-P energy: -137.085 bonds (distance) P-C4' energy: -140.612 flat angles C4'-P-C4' energy: -146.807 flat angles P-C4'-P energy: -119.604 tors. eta vs tors. theta energy: -229.843 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2470.754264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.584397 (E_RNA) where: Base-Base interactions energy: -1742.112 where: short stacking energy: -752.065 Base-Backbone interact. energy: -2.548 local terms energy: -728.924834 where: bonds (distance) C4'-P energy: -127.488 bonds (distance) P-C4' energy: -118.438 flat angles C4'-P-C4' energy: -157.210 flat angles P-C4'-P energy: -105.034 tors. eta vs tors. theta energy: -220.755 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2388.736626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.736626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.899588 (E_RNA) where: Base-Base interactions energy: -1667.545 where: short stacking energy: -700.789 Base-Backbone interact. energy: -1.297 local terms energy: -729.057326 where: bonds (distance) C4'-P energy: -124.286 bonds (distance) P-C4' energy: -132.405 flat angles C4'-P-C4' energy: -152.366 flat angles P-C4'-P energy: -108.469 tors. eta vs tors. theta energy: -211.530 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2327.083582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.083582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.331323 (E_RNA) where: Base-Base interactions energy: -1646.956 where: short stacking energy: -685.640 Base-Backbone interact. energy: 0.543 local terms energy: -683.917918 where: bonds (distance) C4'-P energy: -105.366 bonds (distance) P-C4' energy: -130.063 flat angles C4'-P-C4' energy: -152.212 flat angles P-C4'-P energy: -105.951 tors. eta vs tors. theta energy: -190.326 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: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2123.313387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.313387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.738717 (E_RNA) where: Base-Base interactions energy: -1515.046 where: short stacking energy: -620.843 Base-Backbone interact. energy: 1.592 local terms energy: -618.284700 where: bonds (distance) C4'-P energy: -101.442 bonds (distance) P-C4' energy: -113.388 flat angles C4'-P-C4' energy: -147.643 flat angles P-C4'-P energy: -87.502 tors. eta vs tors. theta energy: -168.310 Dist. restrs. and SS energy: 8.425 (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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -2111.861935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.861935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.860375 (E_RNA) where: Base-Base interactions energy: -1519.167 where: short stacking energy: -617.579 Base-Backbone interact. energy: -1.529 local terms energy: -597.164515 where: bonds (distance) C4'-P energy: -106.446 bonds (distance) P-C4' energy: -105.136 flat angles C4'-P-C4' energy: -131.871 flat angles P-C4'-P energy: -74.773 tors. eta vs tors. theta energy: -178.938 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -2067.739039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.739039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.757615 (E_RNA) where: Base-Base interactions energy: -1475.288 where: short stacking energy: -607.560 Base-Backbone interact. energy: 1.970 local terms energy: -603.439068 where: bonds (distance) C4'-P energy: -110.088 bonds (distance) P-C4' energy: -112.778 flat angles C4'-P-C4' energy: -146.591 flat angles P-C4'-P energy: -61.007 tors. eta vs tors. theta energy: -172.974 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2774.362284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.362284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.618332 (E_RNA) where: Base-Base interactions energy: -1929.898 where: short stacking energy: -832.646 Base-Backbone interact. energy: -2.701 local terms energy: -843.019134 where: bonds (distance) C4'-P energy: -147.461 bonds (distance) P-C4' energy: -151.445 flat angles C4'-P-C4' energy: -174.881 flat angles P-C4'-P energy: -123.945 tors. eta vs tors. theta energy: -245.287 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2723.706807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.706807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.878601 (E_RNA) where: Base-Base interactions energy: -1918.474 where: short stacking energy: -843.297 Base-Backbone interact. energy: -3.057 local terms energy: -803.347500 where: bonds (distance) C4'-P energy: -134.888 bonds (distance) P-C4' energy: -123.888 flat angles C4'-P-C4' energy: -166.851 flat angles P-C4'-P energy: -123.290 tors. eta vs tors. theta energy: -254.431 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2646.715503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.715503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.617124 (E_RNA) where: Base-Base interactions energy: -1844.323 where: short stacking energy: -792.906 Base-Backbone interact. energy: 1.615 local terms energy: -806.909453 where: bonds (distance) C4'-P energy: -134.450 bonds (distance) P-C4' energy: -153.535 flat angles C4'-P-C4' energy: -173.669 flat angles P-C4'-P energy: -107.326 tors. eta vs tors. theta energy: -237.929 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2637.446084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.446084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.538909 (E_RNA) where: Base-Base interactions energy: -1849.826 where: short stacking energy: -765.538 Base-Backbone interact. energy: -4.277 local terms energy: -786.436742 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -152.560 flat angles C4'-P-C4' energy: -157.787 flat angles P-C4'-P energy: -103.983 tors. eta vs tors. theta energy: -239.025 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2476.556438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.556438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.636337 (E_RNA) where: Base-Base interactions energy: -1718.761 where: short stacking energy: -740.428 Base-Backbone interact. energy: -1.103 local terms energy: -758.772374 where: bonds (distance) C4'-P energy: -146.449 bonds (distance) P-C4' energy: -115.507 flat angles C4'-P-C4' energy: -157.103 flat angles P-C4'-P energy: -116.063 tors. eta vs tors. theta energy: -223.650 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2392.476899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.476899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.500307 (E_RNA) where: Base-Base interactions energy: -1662.777 where: short stacking energy: -698.774 Base-Backbone interact. energy: -2.481 local terms energy: -730.242849 where: bonds (distance) C4'-P energy: -136.829 bonds (distance) P-C4' energy: -143.806 flat angles C4'-P-C4' energy: -154.495 flat angles P-C4'-P energy: -81.373 tors. eta vs tors. theta energy: -213.740 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2352.879263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.879263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.869806 (E_RNA) where: Base-Base interactions energy: -1643.047 where: short stacking energy: -694.964 Base-Backbone interact. energy: -1.570 local terms energy: -713.252104 where: bonds (distance) C4'-P energy: -128.899 bonds (distance) P-C4' energy: -117.209 flat angles C4'-P-C4' energy: -148.457 flat angles P-C4'-P energy: -106.298 tors. eta vs tors. theta energy: -212.389 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2139.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.741511 (E_RNA) where: Base-Base interactions energy: -1504.574 where: short stacking energy: -617.732 Base-Backbone interact. energy: -5.003 local terms energy: -640.164314 where: bonds (distance) C4'-P energy: -118.048 bonds (distance) P-C4' energy: -131.756 flat angles C4'-P-C4' energy: -128.923 flat angles P-C4'-P energy: -83.650 tors. eta vs tors. theta energy: -177.787 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -2090.061657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.061657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.061616 (E_RNA) where: Base-Base interactions energy: -1449.423 where: short stacking energy: -588.305 Base-Backbone interact. energy: 2.221 local terms energy: -651.859700 where: bonds (distance) C4'-P energy: -123.461 bonds (distance) P-C4' energy: -126.596 flat angles C4'-P-C4' energy: -135.016 flat angles P-C4'-P energy: -90.350 tors. eta vs tors. theta energy: -176.436 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -2118.278512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.278512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.701438 (E_RNA) where: Base-Base interactions energy: -1466.956 where: short stacking energy: -597.161 Base-Backbone interact. energy: 4.030 local terms energy: -659.775206 where: bonds (distance) C4'-P energy: -115.834 bonds (distance) P-C4' energy: -143.156 flat angles C4'-P-C4' energy: -126.086 flat angles P-C4'-P energy: -97.071 tors. eta vs tors. theta energy: -177.628 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2808.862810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.862810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.021252 (E_RNA) where: Base-Base interactions energy: -1981.702 where: short stacking energy: -852.752 Base-Backbone interact. energy: -1.233 local terms energy: -829.086335 where: bonds (distance) C4'-P energy: -145.963 bonds (distance) P-C4' energy: -143.530 flat angles C4'-P-C4' energy: -173.316 flat angles P-C4'-P energy: -117.969 tors. eta vs tors. theta energy: -248.308 Dist. restrs. and SS energy: 3.158 (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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2734.098272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.098272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.433987 (E_RNA) where: Base-Base interactions energy: -1904.364 where: short stacking energy: -819.402 Base-Backbone interact. energy: -1.817 local terms energy: -830.252591 where: bonds (distance) C4'-P energy: -148.133 bonds (distance) P-C4' energy: -146.329 flat angles C4'-P-C4' energy: -176.890 flat angles P-C4'-P energy: -110.216 tors. eta vs tors. theta energy: -248.684 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2655.438361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.438361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.800975 (E_RNA) where: Base-Base interactions energy: -1860.912 where: short stacking energy: -786.582 Base-Backbone interact. energy: -0.570 local terms energy: -796.319286 where: bonds (distance) C4'-P energy: -147.993 bonds (distance) P-C4' energy: -123.834 flat angles C4'-P-C4' energy: -166.434 flat angles P-C4'-P energy: -120.629 tors. eta vs tors. theta energy: -237.430 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2593.554618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.554618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.476262 (E_RNA) where: Base-Base interactions energy: -1822.585 where: short stacking energy: -775.993 Base-Backbone interact. energy: -0.938 local terms energy: -771.953313 where: bonds (distance) C4'-P energy: -137.977 bonds (distance) P-C4' energy: -151.309 flat angles C4'-P-C4' energy: -153.054 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -231.448 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2464.426391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.763849 (E_RNA) where: Base-Base interactions energy: -1754.311 where: short stacking energy: -737.065 Base-Backbone interact. energy: -2.184 local terms energy: -710.269142 where: bonds (distance) C4'-P energy: -113.386 bonds (distance) P-C4' energy: -134.161 flat angles C4'-P-C4' energy: -150.703 flat angles P-C4'-P energy: -98.029 tors. eta vs tors. theta energy: -213.990 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2369.518865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.758019 (E_RNA) where: Base-Base interactions energy: -1672.136 where: short stacking energy: -688.148 Base-Backbone interact. energy: 1.781 local terms energy: -701.403594 where: bonds (distance) C4'-P energy: -144.951 bonds (distance) P-C4' energy: -123.602 flat angles C4'-P-C4' energy: -144.982 flat angles P-C4'-P energy: -86.331 tors. eta vs tors. theta energy: -201.538 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2338.613696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.613696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.426017 (E_RNA) where: Base-Base interactions energy: -1652.826 where: short stacking energy: -703.711 Base-Backbone interact. energy: 3.841 local terms energy: -694.441147 where: bonds (distance) C4'-P energy: -110.996 bonds (distance) P-C4' energy: -147.746 flat angles C4'-P-C4' energy: -135.280 flat angles P-C4'-P energy: -101.948 tors. eta vs tors. theta energy: -198.470 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: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2101.061350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.061350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.312941 (E_RNA) where: Base-Base interactions energy: -1459.094 where: short stacking energy: -593.389 Base-Backbone interact. energy: -1.182 local terms energy: -651.037129 where: bonds (distance) C4'-P energy: -133.006 bonds (distance) P-C4' energy: -138.636 flat angles C4'-P-C4' energy: -131.584 flat angles P-C4'-P energy: -79.673 tors. eta vs tors. theta energy: -168.138 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -2077.362675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.362675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.321650 (E_RNA) where: Base-Base interactions energy: -1478.476 where: short stacking energy: -599.806 Base-Backbone interact. energy: -1.173 local terms energy: -606.671954 where: bonds (distance) C4'-P energy: -126.184 bonds (distance) P-C4' energy: -110.652 flat angles C4'-P-C4' energy: -129.565 flat angles P-C4'-P energy: -72.159 tors. eta vs tors. theta energy: -168.112 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -2071.248333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.248333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.109325 (E_RNA) where: Base-Base interactions energy: -1447.030 where: short stacking energy: -601.378 Base-Backbone interact. energy: -3.854 local terms energy: -636.225460 where: bonds (distance) C4'-P energy: -138.952 bonds (distance) P-C4' energy: -114.917 flat angles C4'-P-C4' energy: -129.083 flat angles P-C4'-P energy: -78.916 tors. eta vs tors. theta energy: -174.358 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2804.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.300415 (E_RNA) where: Base-Base interactions energy: -1976.378 where: short stacking energy: -852.492 Base-Backbone interact. energy: -0.873 local terms energy: -829.049429 where: bonds (distance) C4'-P energy: -141.646 bonds (distance) P-C4' energy: -153.037 flat angles C4'-P-C4' energy: -168.390 flat angles P-C4'-P energy: -117.638 tors. eta vs tors. theta energy: -248.339 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2721.671874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.671874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.786552 (E_RNA) where: Base-Base interactions energy: -1897.034 where: short stacking energy: -812.571 Base-Backbone interact. energy: -0.789 local terms energy: -826.963817 where: bonds (distance) C4'-P energy: -148.886 bonds (distance) P-C4' energy: -154.694 flat angles C4'-P-C4' energy: -170.249 flat angles P-C4'-P energy: -118.094 tors. eta vs tors. theta energy: -235.040 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: 62 Temperature: 1.000000 Total energy: -2651.804781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.804781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.292116 (E_RNA) where: Base-Base interactions energy: -1850.750 where: short stacking energy: -783.521 Base-Backbone interact. energy: -3.412 local terms energy: -801.130159 where: bonds (distance) C4'-P energy: -146.271 bonds (distance) P-C4' energy: -150.170 flat angles C4'-P-C4' energy: -169.515 flat angles P-C4'-P energy: -105.550 tors. eta vs tors. theta energy: -229.625 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2582.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.655350 (E_RNA) where: Base-Base interactions energy: -1826.153 where: short stacking energy: -753.171 Base-Backbone interact. energy: 1.639 local terms energy: -762.141473 where: bonds (distance) C4'-P energy: -135.349 bonds (distance) P-C4' energy: -131.142 flat angles C4'-P-C4' energy: -161.958 flat angles P-C4'-P energy: -106.599 tors. eta vs tors. theta energy: -227.094 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2460.999387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.999387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.187235 (E_RNA) where: Base-Base interactions energy: -1717.608 where: short stacking energy: -721.552 Base-Backbone interact. energy: -3.967 local terms energy: -745.612340 where: bonds (distance) C4'-P energy: -133.380 bonds (distance) P-C4' energy: -138.394 flat angles C4'-P-C4' energy: -144.740 flat angles P-C4'-P energy: -108.703 tors. eta vs tors. theta energy: -220.396 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2393.477874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.477874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.256698 (E_RNA) where: Base-Base interactions energy: -1699.502 where: short stacking energy: -722.054 Base-Backbone interact. energy: -2.350 local terms energy: -694.405531 where: bonds (distance) C4'-P energy: -106.832 bonds (distance) P-C4' energy: -133.298 flat angles C4'-P-C4' energy: -141.613 flat angles P-C4'-P energy: -102.754 tors. eta vs tors. theta energy: -209.908 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2374.238080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.238080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.523462 (E_RNA) where: Base-Base interactions energy: -1690.497 where: short stacking energy: -707.504 Base-Backbone interact. energy: -3.530 local terms energy: -684.496811 where: bonds (distance) C4'-P energy: -116.973 bonds (distance) P-C4' energy: -122.658 flat angles C4'-P-C4' energy: -141.948 flat angles P-C4'-P energy: -90.454 tors. eta vs tors. theta energy: -212.464 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2148.637480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.637480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.447369 (E_RNA) where: Base-Base interactions energy: -1531.046 where: short stacking energy: -663.245 Base-Backbone interact. energy: -1.550 local terms energy: -623.851849 where: bonds (distance) C4'-P energy: -101.196 bonds (distance) P-C4' energy: -111.794 flat angles C4'-P-C4' energy: -133.569 flat angles P-C4'-P energy: -95.292 tors. eta vs tors. theta energy: -182.000 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2127.222587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.222587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.210813 (E_RNA) where: Base-Base interactions energy: -1520.963 where: short stacking energy: -640.111 Base-Backbone interact. energy: -0.666 local terms energy: -611.582115 where: bonds (distance) C4'-P energy: -126.242 bonds (distance) P-C4' energy: -110.742 flat angles C4'-P-C4' energy: -120.745 flat angles P-C4'-P energy: -75.231 tors. eta vs tors. theta energy: -178.623 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -2079.838595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.838595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.975753 (E_RNA) where: Base-Base interactions energy: -1502.174 where: short stacking energy: -608.526 Base-Backbone interact. energy: -1.135 local terms energy: -584.666116 where: bonds (distance) C4'-P energy: -100.176 bonds (distance) P-C4' energy: -98.320 flat angles C4'-P-C4' energy: -132.127 flat angles P-C4'-P energy: -80.445 tors. eta vs tors. theta energy: -173.598 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2800.271508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.271508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.027284 (E_RNA) where: Base-Base interactions energy: -1964.216 where: short stacking energy: -834.818 Base-Backbone interact. energy: -1.641 local terms energy: -836.170921 where: bonds (distance) C4'-P energy: -156.564 bonds (distance) P-C4' energy: -155.203 flat angles C4'-P-C4' energy: -179.047 flat angles P-C4'-P energy: -106.721 tors. eta vs tors. theta energy: -238.636 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2710.058204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.058204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.546621 (E_RNA) where: Base-Base interactions energy: -1886.657 where: short stacking energy: -793.765 Base-Backbone interact. energy: -3.484 local terms energy: -822.405798 where: bonds (distance) C4'-P energy: -144.726 bonds (distance) P-C4' energy: -153.404 flat angles C4'-P-C4' energy: -181.167 flat angles P-C4'-P energy: -107.428 tors. eta vs tors. theta energy: -235.681 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2666.118511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.118511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.653461 (E_RNA) where: Base-Base interactions energy: -1886.651 where: short stacking energy: -818.320 Base-Backbone interact. energy: -1.117 local terms energy: -780.885543 where: bonds (distance) C4'-P energy: -145.694 bonds (distance) P-C4' energy: -124.098 flat angles C4'-P-C4' energy: -162.910 flat angles P-C4'-P energy: -109.979 tors. eta vs tors. theta energy: -238.205 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2542.930653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.930653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.879955 (E_RNA) where: Base-Base interactions energy: -1793.364 where: short stacking energy: -715.902 Base-Backbone interact. energy: -1.888 local terms energy: -752.627648 where: bonds (distance) C4'-P energy: -127.722 bonds (distance) P-C4' energy: -142.455 flat angles C4'-P-C4' energy: -166.787 flat angles P-C4'-P energy: -106.912 tors. eta vs tors. theta energy: -208.751 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2481.569850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.569850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.606694 (E_RNA) where: Base-Base interactions energy: -1752.887 where: short stacking energy: -726.199 Base-Backbone interact. energy: -3.081 local terms energy: -729.639282 where: bonds (distance) C4'-P energy: -133.122 bonds (distance) P-C4' energy: -117.901 flat angles C4'-P-C4' energy: -162.971 flat angles P-C4'-P energy: -93.989 tors. eta vs tors. theta energy: -221.656 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2383.887560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.887560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.237492 (E_RNA) where: Base-Base interactions energy: -1685.029 where: short stacking energy: -703.442 Base-Backbone interact. energy: -1.437 local terms energy: -701.771101 where: bonds (distance) C4'-P energy: -127.237 bonds (distance) P-C4' energy: -125.536 flat angles C4'-P-C4' energy: -148.924 flat angles P-C4'-P energy: -90.249 tors. eta vs tors. theta energy: -209.825 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2300.095397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.095397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.692851 (E_RNA) where: Base-Base interactions energy: -1669.011 where: short stacking energy: -692.433 Base-Backbone interact. energy: -1.342 local terms energy: -633.340364 where: bonds (distance) C4'-P energy: -96.039 bonds (distance) P-C4' energy: -124.373 flat angles C4'-P-C4' energy: -136.828 flat angles P-C4'-P energy: -81.083 tors. eta vs tors. theta energy: -195.017 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2201.999000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.700292 (E_RNA) where: Base-Base interactions energy: -1544.637 where: short stacking energy: -652.056 Base-Backbone interact. energy: 1.590 local terms energy: -663.653287 where: bonds (distance) C4'-P energy: -119.715 bonds (distance) P-C4' energy: -119.572 flat angles C4'-P-C4' energy: -143.767 flat angles P-C4'-P energy: -97.765 tors. eta vs tors. theta energy: -182.834 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2137.840756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.840756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.643356 (E_RNA) where: Base-Base interactions energy: -1514.041 where: short stacking energy: -621.072 Base-Backbone interact. energy: -1.991 local terms energy: -633.611369 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -116.983 flat angles C4'-P-C4' energy: -145.121 flat angles P-C4'-P energy: -84.692 tors. eta vs tors. theta energy: -179.762 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -2018.964300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.964300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.344280 (E_RNA) where: Base-Base interactions energy: -1432.536 where: short stacking energy: -573.771 Base-Backbone interact. energy: -1.948 local terms energy: -591.861053 where: bonds (distance) C4'-P energy: -123.980 bonds (distance) P-C4' energy: -109.085 flat angles C4'-P-C4' energy: -123.510 flat angles P-C4'-P energy: -72.906 tors. eta vs tors. theta energy: -162.380 Dist. restrs. and SS energy: 7.380 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2783.879330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.879330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.518325 (E_RNA) where: Base-Base interactions energy: -1953.355 where: short stacking energy: -829.930 Base-Backbone interact. energy: 0.766 local terms energy: -833.928494 where: bonds (distance) C4'-P energy: -149.381 bonds (distance) P-C4' energy: -148.375 flat angles C4'-P-C4' energy: -176.472 flat angles P-C4'-P energy: -109.310 tors. eta vs tors. theta energy: -250.391 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2738.760122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.760122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.331964 (E_RNA) where: Base-Base interactions energy: -1912.356 where: short stacking energy: -818.135 Base-Backbone interact. energy: -1.754 local terms energy: -826.222487 where: bonds (distance) C4'-P energy: -150.034 bonds (distance) P-C4' energy: -145.388 flat angles C4'-P-C4' energy: -175.073 flat angles P-C4'-P energy: -107.892 tors. eta vs tors. theta energy: -247.835 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2628.440322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.440322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.087890 (E_RNA) where: Base-Base interactions energy: -1844.664 where: short stacking energy: -807.909 Base-Backbone interact. energy: -1.098 local terms energy: -785.326470 where: bonds (distance) C4'-P energy: -129.670 bonds (distance) P-C4' energy: -134.332 flat angles C4'-P-C4' energy: -167.389 flat angles P-C4'-P energy: -117.999 tors. eta vs tors. theta energy: -235.936 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2567.488074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.488074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.106928 (E_RNA) where: Base-Base interactions energy: -1833.588 where: short stacking energy: -761.442 Base-Backbone interact. energy: -3.871 local terms energy: -734.647930 where: bonds (distance) C4'-P energy: -118.422 bonds (distance) P-C4' energy: -139.590 flat angles C4'-P-C4' energy: -145.219 flat angles P-C4'-P energy: -110.590 tors. eta vs tors. theta energy: -220.827 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2555.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.626945 (E_RNA) where: Base-Base interactions energy: -1796.987 where: short stacking energy: -764.151 Base-Backbone interact. energy: -3.943 local terms energy: -757.696231 where: bonds (distance) C4'-P energy: -142.538 bonds (distance) P-C4' energy: -108.734 flat angles C4'-P-C4' energy: -172.623 flat angles P-C4'-P energy: -104.607 tors. eta vs tors. theta energy: -229.193 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2407.175330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.175330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.644437 (E_RNA) where: Base-Base interactions energy: -1712.033 where: short stacking energy: -728.080 Base-Backbone interact. energy: -1.408 local terms energy: -697.204157 where: bonds (distance) C4'-P energy: -114.459 bonds (distance) P-C4' energy: -110.619 flat angles C4'-P-C4' energy: -162.180 flat angles P-C4'-P energy: -91.001 tors. eta vs tors. theta energy: -218.945 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2361.410086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.410086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.456439 (E_RNA) where: Base-Base interactions energy: -1676.234 where: short stacking energy: -695.795 Base-Backbone interact. energy: 0.738 local terms energy: -687.959750 where: bonds (distance) C4'-P energy: -115.571 bonds (distance) P-C4' energy: -139.579 flat angles C4'-P-C4' energy: -127.635 flat angles P-C4'-P energy: -99.467 tors. eta vs tors. theta energy: -205.707 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2254.441431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.441431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.160284 (E_RNA) where: Base-Base interactions energy: -1608.113 where: short stacking energy: -659.714 Base-Backbone interact. energy: 0.447 local terms energy: -652.495011 where: bonds (distance) C4'-P energy: -104.765 bonds (distance) P-C4' energy: -130.640 flat angles C4'-P-C4' energy: -134.691 flat angles P-C4'-P energy: -93.360 tors. eta vs tors. theta energy: -189.038 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2145.724469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.724469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.821190 (E_RNA) where: Base-Base interactions energy: -1530.971 where: short stacking energy: -638.210 Base-Backbone interact. energy: -0.763 local terms energy: -629.088033 where: bonds (distance) C4'-P energy: -120.101 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -134.986 flat angles P-C4'-P energy: -78.390 tors. eta vs tors. theta energy: -184.014 Dist. restrs. and SS energy: 15.097 (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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -2079.491262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.491262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.833056 (E_RNA) where: Base-Base interactions energy: -1462.063 where: short stacking energy: -594.809 Base-Backbone interact. energy: -2.305 local terms energy: -624.464638 where: bonds (distance) C4'-P energy: -97.956 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -141.275 flat angles P-C4'-P energy: -86.930 tors. eta vs tors. theta energy: -165.782 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2798.614231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.614231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.164597 (E_RNA) where: Base-Base interactions energy: -1941.711 where: short stacking energy: -845.347 Base-Backbone interact. energy: -3.489 local terms energy: -854.965044 where: bonds (distance) C4'-P energy: -144.507 bonds (distance) P-C4' energy: -159.903 flat angles C4'-P-C4' energy: -176.142 flat angles P-C4'-P energy: -118.498 tors. eta vs tors. theta energy: -255.914 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2738.069474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.069474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.295314 (E_RNA) where: Base-Base interactions energy: -1918.134 where: short stacking energy: -829.880 Base-Backbone interact. energy: -0.156 local terms energy: -822.005430 where: bonds (distance) C4'-P energy: -146.960 bonds (distance) P-C4' energy: -138.980 flat angles C4'-P-C4' energy: -168.019 flat angles P-C4'-P energy: -125.936 tors. eta vs tors. theta energy: -242.111 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2637.209464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.209464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.749481 (E_RNA) where: Base-Base interactions energy: -1862.755 where: short stacking energy: -816.820 Base-Backbone interact. energy: -2.543 local terms energy: -775.450924 where: bonds (distance) C4'-P energy: -135.393 bonds (distance) P-C4' energy: -131.516 flat angles C4'-P-C4' energy: -167.860 flat angles P-C4'-P energy: -103.046 tors. eta vs tors. theta energy: -237.635 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: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2603.325574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.325574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.115037 (E_RNA) where: Base-Base interactions energy: -1828.439 where: short stacking energy: -760.876 Base-Backbone interact. energy: -3.797 local terms energy: -773.879103 where: bonds (distance) C4'-P energy: -143.245 bonds (distance) P-C4' energy: -121.545 flat angles C4'-P-C4' energy: -167.554 flat angles P-C4'-P energy: -115.149 tors. eta vs tors. theta energy: -226.387 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2523.207093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.631559 (E_RNA) where: Base-Base interactions energy: -1781.111 where: short stacking energy: -730.935 Base-Backbone interact. energy: -2.459 local terms energy: -742.062121 where: bonds (distance) C4'-P energy: -124.340 bonds (distance) P-C4' energy: -129.439 flat angles C4'-P-C4' energy: -151.270 flat angles P-C4'-P energy: -113.189 tors. eta vs tors. theta energy: -223.824 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2410.440109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.440109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.810852 (E_RNA) where: Base-Base interactions energy: -1706.201 where: short stacking energy: -710.916 Base-Backbone interact. energy: 0.145 local terms energy: -706.754264 where: bonds (distance) C4'-P energy: -118.597 bonds (distance) P-C4' energy: -121.197 flat angles C4'-P-C4' energy: -154.034 flat angles P-C4'-P energy: -102.494 tors. eta vs tors. theta energy: -210.432 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2395.048043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.048043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.778937 (E_RNA) where: Base-Base interactions energy: -1691.295 where: short stacking energy: -722.911 Base-Backbone interact. energy: -2.507 local terms energy: -703.976111 where: bonds (distance) C4'-P energy: -133.554 bonds (distance) P-C4' energy: -109.279 flat angles C4'-P-C4' energy: -147.675 flat angles P-C4'-P energy: -88.664 tors. eta vs tors. theta energy: -224.805 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2274.821102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.821102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.413357 (E_RNA) where: Base-Base interactions energy: -1613.585 where: short stacking energy: -663.836 Base-Backbone interact. energy: -3.209 local terms energy: -665.619041 where: bonds (distance) C4'-P energy: -116.465 bonds (distance) P-C4' energy: -114.359 flat angles C4'-P-C4' energy: -151.032 flat angles P-C4'-P energy: -85.627 tors. eta vs tors. theta energy: -198.136 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -2140.142023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.142023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.567843 (E_RNA) where: Base-Base interactions energy: -1508.225 where: short stacking energy: -598.872 Base-Backbone interact. energy: -1.638 local terms energy: -645.704784 where: bonds (distance) C4'-P energy: -103.413 bonds (distance) P-C4' energy: -122.947 flat angles C4'-P-C4' energy: -145.268 flat angles P-C4'-P energy: -96.807 tors. eta vs tors. theta energy: -177.269 Dist. restrs. and SS energy: 15.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -2116.226893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.226893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.994042 (E_RNA) where: Base-Base interactions energy: -1521.204 where: short stacking energy: -601.825 Base-Backbone interact. energy: -0.278 local terms energy: -600.512351 where: bonds (distance) C4'-P energy: -111.060 bonds (distance) P-C4' energy: -114.609 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -79.569 tors. eta vs tors. theta energy: -167.428 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2797.068787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.068787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.892450 (E_RNA) where: Base-Base interactions energy: -1954.823 where: short stacking energy: -831.950 Base-Backbone interact. energy: -1.243 local terms energy: -842.826109 where: bonds (distance) C4'-P energy: -140.929 bonds (distance) P-C4' energy: -147.907 flat angles C4'-P-C4' energy: -176.003 flat angles P-C4'-P energy: -123.958 tors. eta vs tors. theta energy: -254.030 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2741.068277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.068277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.570713 (E_RNA) where: Base-Base interactions energy: -1926.358 where: short stacking energy: -799.062 Base-Backbone interact. energy: -3.659 local terms energy: -813.554382 where: bonds (distance) C4'-P energy: -148.877 bonds (distance) P-C4' energy: -145.091 flat angles C4'-P-C4' energy: -170.867 flat angles P-C4'-P energy: -110.018 tors. eta vs tors. theta energy: -238.701 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2639.953642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.953642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.389519 (E_RNA) where: Base-Base interactions energy: -1865.892 where: short stacking energy: -808.256 Base-Backbone interact. energy: -2.058 local terms energy: -774.439363 where: bonds (distance) C4'-P energy: -119.030 bonds (distance) P-C4' energy: -140.247 flat angles C4'-P-C4' energy: -176.942 flat angles P-C4'-P energy: -102.034 tors. eta vs tors. theta energy: -236.187 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2579.847572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.847572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.387832 (E_RNA) where: Base-Base interactions energy: -1852.600 where: short stacking energy: -793.644 Base-Backbone interact. energy: -1.283 local terms energy: -732.504507 where: bonds (distance) C4'-P energy: -130.909 bonds (distance) P-C4' energy: -124.102 flat angles C4'-P-C4' energy: -163.668 flat angles P-C4'-P energy: -80.998 tors. eta vs tors. theta energy: -232.828 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2498.938983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.938983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.425334 (E_RNA) where: Base-Base interactions energy: -1755.934 where: short stacking energy: -744.009 Base-Backbone interact. energy: -0.751 local terms energy: -745.740128 where: bonds (distance) C4'-P energy: -131.986 bonds (distance) P-C4' energy: -119.509 flat angles C4'-P-C4' energy: -163.344 flat angles P-C4'-P energy: -100.839 tors. eta vs tors. theta energy: -230.062 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2449.993859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.993859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.713520 (E_RNA) where: Base-Base interactions energy: -1710.968 where: short stacking energy: -740.787 Base-Backbone interact. energy: -0.046 local terms energy: -741.699625 where: bonds (distance) C4'-P energy: -138.868 bonds (distance) P-C4' energy: -129.223 flat angles C4'-P-C4' energy: -148.444 flat angles P-C4'-P energy: -103.547 tors. eta vs tors. theta energy: -221.617 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2368.587386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.587386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.522057 (E_RNA) where: Base-Base interactions energy: -1662.290 where: short stacking energy: -724.939 Base-Backbone interact. energy: 1.139 local terms energy: -711.371638 where: bonds (distance) C4'-P energy: -118.644 bonds (distance) P-C4' energy: -117.730 flat angles C4'-P-C4' energy: -143.697 flat angles P-C4'-P energy: -117.134 tors. eta vs tors. theta energy: -214.168 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2280.955663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.955663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.034994 (E_RNA) where: Base-Base interactions energy: -1571.915 where: short stacking energy: -657.158 Base-Backbone interact. energy: -0.336 local terms energy: -711.783926 where: bonds (distance) C4'-P energy: -115.711 bonds (distance) P-C4' energy: -137.190 flat angles C4'-P-C4' energy: -157.788 flat angles P-C4'-P energy: -102.051 tors. eta vs tors. theta energy: -199.044 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -2176.895013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.895013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.756995 (E_RNA) where: Base-Base interactions energy: -1565.536 where: short stacking energy: -636.618 Base-Backbone interact. energy: 0.047 local terms energy: -622.268507 where: bonds (distance) C4'-P energy: -99.153 bonds (distance) P-C4' energy: -95.197 flat angles C4'-P-C4' energy: -143.332 flat angles P-C4'-P energy: -97.905 tors. eta vs tors. theta energy: -186.682 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -2026.117418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.117418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.882690 (E_RNA) where: Base-Base interactions energy: -1438.600 where: short stacking energy: -626.290 Base-Backbone interact. energy: 1.560 local terms energy: -607.843065 where: bonds (distance) C4'-P energy: -110.750 bonds (distance) P-C4' energy: -109.010 flat angles C4'-P-C4' energy: -141.771 flat angles P-C4'-P energy: -75.963 tors. eta vs tors. theta energy: -170.349 Dist. restrs. and SS energy: 18.765 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2788.690294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.690294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.911730 (E_RNA) where: Base-Base interactions energy: -1980.008 where: short stacking energy: -856.451 Base-Backbone interact. energy: -3.128 local terms energy: -807.775225 where: bonds (distance) C4'-P energy: -127.185 bonds (distance) P-C4' energy: -144.242 flat angles C4'-P-C4' energy: -177.811 flat angles P-C4'-P energy: -103.688 tors. eta vs tors. theta energy: -254.849 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2719.599378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.599378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.112214 (E_RNA) where: Base-Base interactions energy: -1891.852 where: short stacking energy: -808.822 Base-Backbone interact. energy: -1.963 local terms energy: -828.296823 where: bonds (distance) C4'-P energy: -138.826 bonds (distance) P-C4' energy: -156.580 flat angles C4'-P-C4' energy: -177.420 flat angles P-C4'-P energy: -116.507 tors. eta vs tors. theta energy: -238.964 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2635.950841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.950841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.822773 (E_RNA) where: Base-Base interactions energy: -1845.453 where: short stacking energy: -779.746 Base-Backbone interact. energy: -1.185 local terms energy: -792.184464 where: bonds (distance) C4'-P energy: -128.005 bonds (distance) P-C4' energy: -145.442 flat angles C4'-P-C4' energy: -171.849 flat angles P-C4'-P energy: -120.419 tors. eta vs tors. theta energy: -226.470 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2570.952672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.952672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.570467 (E_RNA) where: Base-Base interactions energy: -1801.597 where: short stacking energy: -779.008 Base-Backbone interact. energy: -2.251 local terms energy: -770.722022 where: bonds (distance) C4'-P energy: -126.591 bonds (distance) P-C4' energy: -124.880 flat angles C4'-P-C4' energy: -170.054 flat angles P-C4'-P energy: -103.899 tors. eta vs tors. theta energy: -245.299 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: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2571.253906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.253906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.075892 (E_RNA) where: Base-Base interactions energy: -1830.592 where: short stacking energy: -771.735 Base-Backbone interact. energy: 3.946 local terms energy: -747.429847 where: bonds (distance) C4'-P energy: -129.481 bonds (distance) P-C4' energy: -130.855 flat angles C4'-P-C4' energy: -166.610 flat angles P-C4'-P energy: -91.899 tors. eta vs tors. theta energy: -228.585 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2466.821562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.821562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.613946 (E_RNA) where: Base-Base interactions energy: -1735.525 where: short stacking energy: -704.267 Base-Backbone interact. energy: 3.277 local terms energy: -737.365991 where: bonds (distance) C4'-P energy: -144.077 bonds (distance) P-C4' energy: -140.748 flat angles C4'-P-C4' energy: -141.793 flat angles P-C4'-P energy: -99.849 tors. eta vs tors. theta energy: -210.899 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2327.195341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.195341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.350649 (E_RNA) where: Base-Base interactions energy: -1640.319 where: short stacking energy: -701.634 Base-Backbone interact. energy: -0.538 local terms energy: -690.493382 where: bonds (distance) C4'-P energy: -122.131 bonds (distance) P-C4' energy: -124.062 flat angles C4'-P-C4' energy: -150.124 flat angles P-C4'-P energy: -86.155 tors. eta vs tors. theta energy: -208.021 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2277.312047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.312047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.585907 (E_RNA) where: Base-Base interactions energy: -1599.958 where: short stacking energy: -661.267 Base-Backbone interact. energy: -1.469 local terms energy: -687.158482 where: bonds (distance) C4'-P energy: -137.784 bonds (distance) P-C4' energy: -128.120 flat angles C4'-P-C4' energy: -142.569 flat angles P-C4'-P energy: -91.097 tors. eta vs tors. theta energy: -187.588 Dist. restrs. and SS energy: 11.274 (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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -2164.514711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.514711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.464037 (E_RNA) where: Base-Base interactions energy: -1567.763 where: short stacking energy: -638.505 Base-Backbone interact. energy: 0.857 local terms energy: -602.558096 where: bonds (distance) C4'-P energy: -111.117 bonds (distance) P-C4' energy: -98.381 flat angles C4'-P-C4' energy: -126.754 flat angles P-C4'-P energy: -77.595 tors. eta vs tors. theta energy: -188.712 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -2005.660844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.660844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.649965 (E_RNA) where: Base-Base interactions energy: -1429.124 where: short stacking energy: -597.743 Base-Backbone interact. energy: -2.083 local terms energy: -585.442804 where: bonds (distance) C4'-P energy: -109.680 bonds (distance) P-C4' energy: -113.666 flat angles C4'-P-C4' energy: -137.880 flat angles P-C4'-P energy: -77.762 tors. eta vs tors. theta energy: -146.455 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2809.165793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.165793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.844348 (E_RNA) where: Base-Base interactions energy: -1952.403 where: short stacking energy: -863.901 Base-Backbone interact. energy: -1.378 local terms energy: -858.063942 where: bonds (distance) C4'-P energy: -169.189 bonds (distance) P-C4' energy: -145.350 flat angles C4'-P-C4' energy: -165.410 flat angles P-C4'-P energy: -119.229 tors. eta vs tors. theta energy: -258.887 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2708.239109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.239109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.662914 (E_RNA) where: Base-Base interactions energy: -1910.376 where: short stacking energy: -827.717 Base-Backbone interact. energy: -1.912 local terms energy: -798.374361 where: bonds (distance) C4'-P energy: -130.744 bonds (distance) P-C4' energy: -153.614 flat angles C4'-P-C4' energy: -158.557 flat angles P-C4'-P energy: -115.738 tors. eta vs tors. theta energy: -239.720 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2652.536726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.536726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.614579 (E_RNA) where: Base-Base interactions energy: -1861.152 where: short stacking energy: -810.604 Base-Backbone interact. energy: 0.843 local terms energy: -797.305546 where: bonds (distance) C4'-P energy: -136.823 bonds (distance) P-C4' energy: -135.462 flat angles C4'-P-C4' energy: -163.164 flat angles P-C4'-P energy: -113.970 tors. eta vs tors. theta energy: -247.887 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2577.991477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.991477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.696977 (E_RNA) where: Base-Base interactions energy: -1831.661 where: short stacking energy: -791.254 Base-Backbone interact. energy: 0.318 local terms energy: -749.353911 where: bonds (distance) C4'-P energy: -134.091 bonds (distance) P-C4' energy: -126.998 flat angles C4'-P-C4' energy: -151.771 flat angles P-C4'-P energy: -100.527 tors. eta vs tors. theta energy: -235.967 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2586.932028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.932028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.750053 (E_RNA) where: Base-Base interactions energy: -1822.787 where: short stacking energy: -764.466 Base-Backbone interact. energy: -2.941 local terms energy: -764.021890 where: bonds (distance) C4'-P energy: -139.176 bonds (distance) P-C4' energy: -136.862 flat angles C4'-P-C4' energy: -156.832 flat angles P-C4'-P energy: -107.915 tors. eta vs tors. theta energy: -223.237 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: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2445.133963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.133963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.698635 (E_RNA) where: Base-Base interactions energy: -1727.956 where: short stacking energy: -710.661 Base-Backbone interact. energy: -2.080 local terms energy: -718.662441 where: bonds (distance) C4'-P energy: -131.673 bonds (distance) P-C4' energy: -121.136 flat angles C4'-P-C4' energy: -135.894 flat angles P-C4'-P energy: -104.567 tors. eta vs tors. theta energy: -225.392 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2334.771207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.771207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.869375 (E_RNA) where: Base-Base interactions energy: -1669.478 where: short stacking energy: -704.114 Base-Backbone interact. energy: -4.943 local terms energy: -664.448254 where: bonds (distance) C4'-P energy: -104.936 bonds (distance) P-C4' energy: -103.935 flat angles C4'-P-C4' energy: -149.270 flat angles P-C4'-P energy: -81.998 tors. eta vs tors. theta energy: -224.309 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2298.861841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.861841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.786185 (E_RNA) where: Base-Base interactions energy: -1625.670 where: short stacking energy: -707.146 Base-Backbone interact. energy: -2.711 local terms energy: -683.405752 where: bonds (distance) C4'-P energy: -102.967 bonds (distance) P-C4' energy: -128.935 flat angles C4'-P-C4' energy: -147.809 flat angles P-C4'-P energy: -99.428 tors. eta vs tors. theta energy: -204.266 Dist. restrs. and SS energy: 12.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -2147.457927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.457927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.413796 (E_RNA) where: Base-Base interactions energy: -1527.479 where: short stacking energy: -631.227 Base-Backbone interact. energy: -3.424 local terms energy: -621.511111 where: bonds (distance) C4'-P energy: -104.107 bonds (distance) P-C4' energy: -111.457 flat angles C4'-P-C4' energy: -142.057 flat angles P-C4'-P energy: -82.539 tors. eta vs tors. theta energy: -181.351 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1993.949577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.949577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.264754 (E_RNA) where: Base-Base interactions energy: -1425.392 where: short stacking energy: -561.565 Base-Backbone interact. energy: -0.407 local terms energy: -586.465668 where: bonds (distance) C4'-P energy: -116.428 bonds (distance) P-C4' energy: -104.996 flat angles C4'-P-C4' energy: -137.160 flat angles P-C4'-P energy: -81.740 tors. eta vs tors. theta energy: -146.141 Dist. restrs. and SS energy: 18.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2790.703648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.703648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.450518 (E_RNA) where: Base-Base interactions energy: -1931.396 where: short stacking energy: -826.188 Base-Backbone interact. energy: -4.099 local terms energy: -857.954910 where: bonds (distance) C4'-P energy: -151.438 bonds (distance) P-C4' energy: -165.964 flat angles C4'-P-C4' energy: -175.608 flat angles P-C4'-P energy: -110.775 tors. eta vs tors. theta energy: -254.170 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2720.281308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.281308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.041069 (E_RNA) where: Base-Base interactions energy: -1924.781 where: short stacking energy: -827.139 Base-Backbone interact. energy: -1.288 local terms energy: -797.972080 where: bonds (distance) C4'-P energy: -130.589 bonds (distance) P-C4' energy: -143.355 flat angles C4'-P-C4' energy: -165.331 flat angles P-C4'-P energy: -119.622 tors. eta vs tors. theta energy: -239.074 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2663.768038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.768038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.421490 (E_RNA) where: Base-Base interactions energy: -1851.282 where: short stacking energy: -785.322 Base-Backbone interact. energy: -2.431 local terms energy: -813.708907 where: bonds (distance) C4'-P energy: -136.975 bonds (distance) P-C4' energy: -155.970 flat angles C4'-P-C4' energy: -166.815 flat angles P-C4'-P energy: -113.857 tors. eta vs tors. theta energy: -240.091 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2618.832379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.832379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.241029 (E_RNA) where: Base-Base interactions energy: -1840.668 where: short stacking energy: -785.742 Base-Backbone interact. energy: -1.683 local terms energy: -778.889850 where: bonds (distance) C4'-P energy: -133.958 bonds (distance) P-C4' energy: -138.489 flat angles C4'-P-C4' energy: -158.852 flat angles P-C4'-P energy: -115.332 tors. eta vs tors. theta energy: -232.258 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: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2578.005155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.005155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.411320 (E_RNA) where: Base-Base interactions energy: -1831.944 where: short stacking energy: -768.941 Base-Backbone interact. energy: 1.943 local terms energy: -750.410377 where: bonds (distance) C4'-P energy: -119.518 bonds (distance) P-C4' energy: -131.177 flat angles C4'-P-C4' energy: -158.696 flat angles P-C4'-P energy: -110.912 tors. eta vs tors. theta energy: -230.107 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2485.128515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.128515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.520736 (E_RNA) where: Base-Base interactions energy: -1756.327 where: short stacking energy: -731.433 Base-Backbone interact. energy: 1.744 local terms energy: -733.937801 where: bonds (distance) C4'-P energy: -113.879 bonds (distance) P-C4' energy: -133.504 flat angles C4'-P-C4' energy: -159.342 flat angles P-C4'-P energy: -102.534 tors. eta vs tors. theta energy: -224.679 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2374.916602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.916602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.361527 (E_RNA) where: Base-Base interactions energy: -1671.208 where: short stacking energy: -709.630 Base-Backbone interact. energy: 3.932 local terms energy: -710.086377 where: bonds (distance) C4'-P energy: -117.400 bonds (distance) P-C4' energy: -124.858 flat angles C4'-P-C4' energy: -159.459 flat angles P-C4'-P energy: -97.312 tors. eta vs tors. theta energy: -211.057 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2204.053611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.053611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.009062 (E_RNA) where: Base-Base interactions energy: -1577.089 where: short stacking energy: -673.149 Base-Backbone interact. energy: -2.368 local terms energy: -642.551963 where: bonds (distance) C4'-P energy: -107.860 bonds (distance) P-C4' energy: -101.316 flat angles C4'-P-C4' energy: -140.205 flat angles P-C4'-P energy: -97.771 tors. eta vs tors. theta energy: -195.400 Dist. restrs. and SS energy: 17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -2107.269838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.269838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.653132 (E_RNA) where: Base-Base interactions energy: -1490.678 where: short stacking energy: -612.447 Base-Backbone interact. energy: 0.780 local terms energy: -630.755362 where: bonds (distance) C4'-P energy: -122.723 bonds (distance) P-C4' energy: -119.491 flat angles C4'-P-C4' energy: -132.479 flat angles P-C4'-P energy: -95.313 tors. eta vs tors. theta energy: -160.749 Dist. restrs. and SS energy: 13.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -2015.534050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.164833 (E_RNA) where: Base-Base interactions energy: -1448.741 where: short stacking energy: -601.302 Base-Backbone interact. energy: 1.488 local terms energy: -584.911310 where: bonds (distance) C4'-P energy: -110.625 bonds (distance) P-C4' energy: -96.009 flat angles C4'-P-C4' energy: -136.998 flat angles P-C4'-P energy: -93.338 tors. eta vs tors. theta energy: -147.941 Dist. restrs. and SS energy: 16.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2812.535542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.535542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.119406 (E_RNA) where: Base-Base interactions energy: -1953.994 where: short stacking energy: -838.592 Base-Backbone interact. energy: -3.012 local terms energy: -858.113090 where: bonds (distance) C4'-P energy: -151.882 bonds (distance) P-C4' energy: -157.318 flat angles C4'-P-C4' energy: -167.958 flat angles P-C4'-P energy: -115.470 tors. eta vs tors. theta energy: -265.485 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2702.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.299683 (E_RNA) where: Base-Base interactions energy: -1905.563 where: short stacking energy: -823.428 Base-Backbone interact. energy: -1.097 local terms energy: -799.639626 where: bonds (distance) C4'-P energy: -134.506 bonds (distance) P-C4' energy: -154.912 flat angles C4'-P-C4' energy: -163.592 flat angles P-C4'-P energy: -121.381 tors. eta vs tors. theta energy: -225.249 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: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2669.360513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.360513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.019149 (E_RNA) where: Base-Base interactions energy: -1909.096 where: short stacking energy: -804.122 Base-Backbone interact. energy: 1.117 local terms energy: -764.039843 where: bonds (distance) C4'-P energy: -124.838 bonds (distance) P-C4' energy: -149.587 flat angles C4'-P-C4' energy: -143.601 flat angles P-C4'-P energy: -105.542 tors. eta vs tors. theta energy: -240.473 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2584.359549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.359549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.631447 (E_RNA) where: Base-Base interactions energy: -1815.126 where: short stacking energy: -776.310 Base-Backbone interact. energy: -0.835 local terms energy: -772.670074 where: bonds (distance) C4'-P energy: -138.593 bonds (distance) P-C4' energy: -144.483 flat angles C4'-P-C4' energy: -167.822 flat angles P-C4'-P energy: -92.733 tors. eta vs tors. theta energy: -229.038 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2542.782141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.782141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.520815 (E_RNA) where: Base-Base interactions energy: -1795.142 where: short stacking energy: -756.863 Base-Backbone interact. energy: -3.658 local terms energy: -747.721017 where: bonds (distance) C4'-P energy: -134.753 bonds (distance) P-C4' energy: -133.261 flat angles C4'-P-C4' energy: -151.992 flat angles P-C4'-P energy: -98.510 tors. eta vs tors. theta energy: -229.204 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2435.020162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.020162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.128223 (E_RNA) where: Base-Base interactions energy: -1720.615 where: short stacking energy: -716.051 Base-Backbone interact. energy: 0.317 local terms energy: -717.829804 where: bonds (distance) C4'-P energy: -118.878 bonds (distance) P-C4' energy: -117.986 flat angles C4'-P-C4' energy: -163.186 flat angles P-C4'-P energy: -100.928 tors. eta vs tors. theta energy: -216.852 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2385.504914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.504914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.530634 (E_RNA) where: Base-Base interactions energy: -1682.189 where: short stacking energy: -720.256 Base-Backbone interact. energy: -1.031 local terms energy: -705.310371 where: bonds (distance) C4'-P energy: -116.491 bonds (distance) P-C4' energy: -137.149 flat angles C4'-P-C4' energy: -136.032 flat angles P-C4'-P energy: -88.475 tors. eta vs tors. theta energy: -227.164 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2216.947479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.947479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.700861 (E_RNA) where: Base-Base interactions energy: -1594.131 where: short stacking energy: -684.051 Base-Backbone interact. energy: -1.549 local terms energy: -631.019989 where: bonds (distance) C4'-P energy: -117.497 bonds (distance) P-C4' energy: -119.432 flat angles C4'-P-C4' energy: -131.626 flat angles P-C4'-P energy: -80.775 tors. eta vs tors. theta energy: -181.689 Dist. restrs. and SS energy: 9.753 (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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -2149.591142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.591142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.787105 (E_RNA) where: Base-Base interactions energy: -1538.440 where: short stacking energy: -601.375 Base-Backbone interact. energy: -1.427 local terms energy: -616.920531 where: bonds (distance) C4'-P energy: -110.617 bonds (distance) P-C4' energy: -130.104 flat angles C4'-P-C4' energy: -117.939 flat angles P-C4'-P energy: -96.445 tors. eta vs tors. theta energy: -161.815 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1968.754514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.754514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.993333 (E_RNA) where: Base-Base interactions energy: -1410.924 where: short stacking energy: -613.735 Base-Backbone interact. energy: 0.307 local terms energy: -582.376068 where: bonds (distance) C4'-P energy: -121.826 bonds (distance) P-C4' energy: -114.859 flat angles C4'-P-C4' energy: -107.603 flat angles P-C4'-P energy: -90.047 tors. eta vs tors. theta energy: -148.041 Dist. restrs. and SS energy: 24.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2793.516926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.516926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.654852 (E_RNA) where: Base-Base interactions energy: -1931.974 where: short stacking energy: -854.219 Base-Backbone interact. energy: -0.915 local terms energy: -863.766410 where: bonds (distance) C4'-P energy: -156.299 bonds (distance) P-C4' energy: -155.407 flat angles C4'-P-C4' energy: -172.439 flat angles P-C4'-P energy: -115.522 tors. eta vs tors. theta energy: -264.098 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: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2703.792761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.792761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.637738 (E_RNA) where: Base-Base interactions energy: -1924.641 where: short stacking energy: -784.912 Base-Backbone interact. energy: -1.902 local terms energy: -780.095310 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -135.436 flat angles C4'-P-C4' energy: -171.260 flat angles P-C4'-P energy: -118.136 tors. eta vs tors. theta energy: -231.224 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2669.084590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.084590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.996116 (E_RNA) where: Base-Base interactions energy: -1887.650 where: short stacking energy: -808.871 Base-Backbone interact. energy: -1.766 local terms energy: -784.580013 where: bonds (distance) C4'-P energy: -138.886 bonds (distance) P-C4' energy: -142.054 flat angles C4'-P-C4' energy: -164.065 flat angles P-C4'-P energy: -110.610 tors. eta vs tors. theta energy: -228.964 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2568.724958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.724958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.487238 (E_RNA) where: Base-Base interactions energy: -1813.881 where: short stacking energy: -764.208 Base-Backbone interact. energy: -6.799 local terms energy: -750.807894 where: bonds (distance) C4'-P energy: -129.178 bonds (distance) P-C4' energy: -127.212 flat angles C4'-P-C4' energy: -159.471 flat angles P-C4'-P energy: -107.908 tors. eta vs tors. theta energy: -227.039 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2533.098943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.098943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.459312 (E_RNA) where: Base-Base interactions energy: -1796.275 where: short stacking energy: -723.270 Base-Backbone interact. energy: -1.720 local terms energy: -737.463980 where: bonds (distance) C4'-P energy: -139.246 bonds (distance) P-C4' energy: -121.234 flat angles C4'-P-C4' energy: -155.171 flat angles P-C4'-P energy: -104.672 tors. eta vs tors. theta energy: -217.142 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2421.400734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.400734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.771385 (E_RNA) where: Base-Base interactions energy: -1698.493 where: short stacking energy: -735.439 Base-Backbone interact. energy: 0.029 local terms energy: -726.308074 where: bonds (distance) C4'-P energy: -109.329 bonds (distance) P-C4' energy: -149.844 flat angles C4'-P-C4' energy: -161.051 flat angles P-C4'-P energy: -95.188 tors. eta vs tors. theta energy: -210.897 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2360.996730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.996730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.927647 (E_RNA) where: Base-Base interactions energy: -1637.374 where: short stacking energy: -705.207 Base-Backbone interact. energy: -0.294 local terms energy: -730.259263 where: bonds (distance) C4'-P energy: -123.756 bonds (distance) P-C4' energy: -143.791 flat angles C4'-P-C4' energy: -141.208 flat angles P-C4'-P energy: -110.737 tors. eta vs tors. theta energy: -210.768 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2247.777370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.777370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.829992 (E_RNA) where: Base-Base interactions energy: -1590.551 where: short stacking energy: -659.565 Base-Backbone interact. energy: 1.863 local terms energy: -671.142136 where: bonds (distance) C4'-P energy: -123.933 bonds (distance) P-C4' energy: -118.029 flat angles C4'-P-C4' energy: -140.734 flat angles P-C4'-P energy: -99.174 tors. eta vs tors. theta energy: -189.272 Dist. restrs. and SS energy: 12.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -2119.661124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.661124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.971978 (E_RNA) where: Base-Base interactions energy: -1520.151 where: short stacking energy: -632.316 Base-Backbone interact. energy: -0.144 local terms energy: -611.676761 where: bonds (distance) C4'-P energy: -114.788 bonds (distance) P-C4' energy: -115.964 flat angles C4'-P-C4' energy: -127.161 flat angles P-C4'-P energy: -83.884 tors. eta vs tors. theta energy: -169.880 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1971.954709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.954709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.534291 (E_RNA) where: Base-Base interactions energy: -1363.643 where: short stacking energy: -577.471 Base-Backbone interact. energy: 1.124 local terms energy: -619.015046 where: bonds (distance) C4'-P energy: -122.202 bonds (distance) P-C4' energy: -116.444 flat angles C4'-P-C4' energy: -133.525 flat angles P-C4'-P energy: -80.263 tors. eta vs tors. theta energy: -166.580 Dist. restrs. and SS energy: 9.580 (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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2796.514816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.514816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.124900 (E_RNA) where: Base-Base interactions energy: -1961.564 where: short stacking energy: -876.440 Base-Backbone interact. energy: -1.888 local terms energy: -835.672547 where: bonds (distance) C4'-P energy: -139.198 bonds (distance) P-C4' energy: -147.708 flat angles C4'-P-C4' energy: -174.116 flat angles P-C4'-P energy: -112.159 tors. eta vs tors. theta energy: -262.491 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2720.328017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.328017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.403606 (E_RNA) where: Base-Base interactions energy: -1935.836 where: short stacking energy: -818.172 Base-Backbone interact. energy: -2.388 local terms energy: -784.179886 where: bonds (distance) C4'-P energy: -133.401 bonds (distance) P-C4' energy: -143.629 flat angles C4'-P-C4' energy: -157.686 flat angles P-C4'-P energy: -105.678 tors. eta vs tors. theta energy: -243.785 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2692.665432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.665432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.972938 (E_RNA) where: Base-Base interactions energy: -1886.132 where: short stacking energy: -806.696 Base-Backbone interact. energy: -1.576 local terms energy: -806.264549 where: bonds (distance) C4'-P energy: -145.371 bonds (distance) P-C4' energy: -140.398 flat angles C4'-P-C4' energy: -159.504 flat angles P-C4'-P energy: -106.574 tors. eta vs tors. theta energy: -254.417 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2580.674599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.674599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.554209 (E_RNA) where: Base-Base interactions energy: -1810.769 where: short stacking energy: -775.185 Base-Backbone interact. energy: -1.414 local terms energy: -770.371072 where: bonds (distance) C4'-P energy: -141.843 bonds (distance) P-C4' energy: -126.001 flat angles C4'-P-C4' energy: -166.489 flat angles P-C4'-P energy: -98.836 tors. eta vs tors. theta energy: -237.202 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2538.978347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.978347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.960865 (E_RNA) where: Base-Base interactions energy: -1764.780 where: short stacking energy: -730.705 Base-Backbone interact. energy: -3.120 local terms energy: -774.061031 where: bonds (distance) C4'-P energy: -127.723 bonds (distance) P-C4' energy: -146.379 flat angles C4'-P-C4' energy: -166.412 flat angles P-C4'-P energy: -111.177 tors. eta vs tors. theta energy: -222.370 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2429.666102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.666102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.461896 (E_RNA) where: Base-Base interactions energy: -1721.539 where: short stacking energy: -723.077 Base-Backbone interact. energy: 4.215 local terms energy: -715.137317 where: bonds (distance) C4'-P energy: -126.212 bonds (distance) P-C4' energy: -129.359 flat angles C4'-P-C4' energy: -146.189 flat angles P-C4'-P energy: -93.512 tors. eta vs tors. theta energy: -219.866 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2385.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.031406 (E_RNA) where: Base-Base interactions energy: -1673.437 where: short stacking energy: -713.965 Base-Backbone interact. energy: -0.348 local terms energy: -716.246575 where: bonds (distance) C4'-P energy: -121.348 bonds (distance) P-C4' energy: -138.421 flat angles C4'-P-C4' energy: -150.838 flat angles P-C4'-P energy: -91.699 tors. eta vs tors. theta energy: -213.940 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2232.090331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.090331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.131111 (E_RNA) where: Base-Base interactions energy: -1591.998 where: short stacking energy: -656.688 Base-Backbone interact. energy: -2.301 local terms energy: -647.831758 where: bonds (distance) C4'-P energy: -117.140 bonds (distance) P-C4' energy: -130.214 flat angles C4'-P-C4' energy: -131.733 flat angles P-C4'-P energy: -88.934 tors. eta vs tors. theta energy: -179.811 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -2117.874690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.743799 (E_RNA) where: Base-Base interactions energy: -1485.410 where: short stacking energy: -614.356 Base-Backbone interact. energy: -1.871 local terms energy: -637.462338 where: bonds (distance) C4'-P energy: -120.631 bonds (distance) P-C4' energy: -107.507 flat angles C4'-P-C4' energy: -135.823 flat angles P-C4'-P energy: -95.677 tors. eta vs tors. theta energy: -177.824 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -2074.919749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.919749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.624542 (E_RNA) where: Base-Base interactions energy: -1459.884 where: short stacking energy: -607.053 Base-Backbone interact. energy: -1.086 local terms energy: -621.654249 where: bonds (distance) C4'-P energy: -114.783 bonds (distance) P-C4' energy: -113.482 flat angles C4'-P-C4' energy: -142.111 flat angles P-C4'-P energy: -81.567 tors. eta vs tors. theta energy: -169.711 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2804.639573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.639573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.200382 (E_RNA) where: Base-Base interactions energy: -1962.514 where: short stacking energy: -837.711 Base-Backbone interact. energy: -2.462 local terms energy: -842.223795 where: bonds (distance) C4'-P energy: -138.967 bonds (distance) P-C4' energy: -148.517 flat angles C4'-P-C4' energy: -170.537 flat angles P-C4'-P energy: -123.847 tors. eta vs tors. theta energy: -260.356 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2712.047679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.047679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.985202 (E_RNA) where: Base-Base interactions energy: -1940.097 where: short stacking energy: -808.716 Base-Backbone interact. energy: -3.763 local terms energy: -773.125204 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -148.854 flat angles C4'-P-C4' energy: -146.467 flat angles P-C4'-P energy: -127.711 tors. eta vs tors. theta energy: -227.691 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2694.820119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.820119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.202330 (E_RNA) where: Base-Base interactions energy: -1896.373 where: short stacking energy: -801.378 Base-Backbone interact. energy: -2.781 local terms energy: -798.047748 where: bonds (distance) C4'-P energy: -145.245 bonds (distance) P-C4' energy: -151.022 flat angles C4'-P-C4' energy: -158.122 flat angles P-C4'-P energy: -111.508 tors. eta vs tors. theta energy: -232.150 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2593.152618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.152618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.480947 (E_RNA) where: Base-Base interactions energy: -1830.977 where: short stacking energy: -783.111 Base-Backbone interact. energy: 1.534 local terms energy: -768.038206 where: bonds (distance) C4'-P energy: -122.923 bonds (distance) P-C4' energy: -154.216 flat angles C4'-P-C4' energy: -156.204 flat angles P-C4'-P energy: -105.643 tors. eta vs tors. theta energy: -229.053 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2542.853683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.853683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.592305 (E_RNA) where: Base-Base interactions energy: -1809.694 where: short stacking energy: -747.993 Base-Backbone interact. energy: -1.015 local terms energy: -733.883739 where: bonds (distance) C4'-P energy: -113.963 bonds (distance) P-C4' energy: -143.737 flat angles C4'-P-C4' energy: -155.444 flat angles P-C4'-P energy: -106.647 tors. eta vs tors. theta energy: -214.094 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2418.595555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.595555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.917531 (E_RNA) where: Base-Base interactions energy: -1692.594 where: short stacking energy: -709.514 Base-Backbone interact. energy: -0.239 local terms energy: -730.083716 where: bonds (distance) C4'-P energy: -126.980 bonds (distance) P-C4' energy: -127.926 flat angles C4'-P-C4' energy: -149.259 flat angles P-C4'-P energy: -106.123 tors. eta vs tors. theta energy: -219.796 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2366.619064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.619064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.053187 (E_RNA) where: Base-Base interactions energy: -1674.217 where: short stacking energy: -713.661 Base-Backbone interact. energy: -1.826 local terms energy: -694.009536 where: bonds (distance) C4'-P energy: -130.429 bonds (distance) P-C4' energy: -113.825 flat angles C4'-P-C4' energy: -150.929 flat angles P-C4'-P energy: -90.334 tors. eta vs tors. theta energy: -208.492 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2228.378435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.378435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.888963 (E_RNA) where: Base-Base interactions energy: -1603.649 where: short stacking energy: -672.036 Base-Backbone interact. energy: 2.177 local terms energy: -633.416521 where: bonds (distance) C4'-P energy: -104.146 bonds (distance) P-C4' energy: -120.891 flat angles C4'-P-C4' energy: -146.578 flat angles P-C4'-P energy: -74.001 tors. eta vs tors. theta energy: -187.800 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -2157.907348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.907348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.956020 (E_RNA) where: Base-Base interactions energy: -1532.643 where: short stacking energy: -623.408 Base-Backbone interact. energy: -0.529 local terms energy: -629.783480 where: bonds (distance) C4'-P energy: -101.372 bonds (distance) P-C4' energy: -113.638 flat angles C4'-P-C4' energy: -149.745 flat angles P-C4'-P energy: -81.610 tors. eta vs tors. theta energy: -183.418 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -2015.616932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.616932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.870849 (E_RNA) where: Base-Base interactions energy: -1422.224 where: short stacking energy: -602.557 Base-Backbone interact. energy: -0.263 local terms energy: -605.383298 where: bonds (distance) C4'-P energy: -109.068 bonds (distance) P-C4' energy: -114.866 flat angles C4'-P-C4' energy: -146.059 flat angles P-C4'-P energy: -80.357 tors. eta vs tors. theta energy: -155.034 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2810.618415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.376294 (E_RNA) where: Base-Base interactions energy: -1966.299 where: short stacking energy: -879.499 Base-Backbone interact. energy: -4.048 local terms energy: -843.029407 where: bonds (distance) C4'-P energy: -143.879 bonds (distance) P-C4' energy: -142.973 flat angles C4'-P-C4' energy: -171.770 flat angles P-C4'-P energy: -124.967 tors. eta vs tors. theta energy: -259.441 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2702.974023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.974023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.730992 (E_RNA) where: Base-Base interactions energy: -1870.126 where: short stacking energy: -810.856 Base-Backbone interact. energy: -2.879 local terms energy: -835.726618 where: bonds (distance) C4'-P energy: -156.671 bonds (distance) P-C4' energy: -149.353 flat angles C4'-P-C4' energy: -172.373 flat angles P-C4'-P energy: -119.410 tors. eta vs tors. theta energy: -237.920 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2691.139596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.505520 (E_RNA) where: Base-Base interactions energy: -1887.116 where: short stacking energy: -794.310 Base-Backbone interact. energy: -4.234 local terms energy: -802.155045 where: bonds (distance) C4'-P energy: -118.791 bonds (distance) P-C4' energy: -149.619 flat angles C4'-P-C4' energy: -171.030 flat angles P-C4'-P energy: -113.348 tors. eta vs tors. theta energy: -249.366 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2586.080777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.080777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.634852 (E_RNA) where: Base-Base interactions energy: -1807.500 where: short stacking energy: -755.921 Base-Backbone interact. energy: -2.494 local terms energy: -779.641300 where: bonds (distance) C4'-P energy: -137.189 bonds (distance) P-C4' energy: -135.571 flat angles C4'-P-C4' energy: -171.351 flat angles P-C4'-P energy: -113.303 tors. eta vs tors. theta energy: -222.227 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2588.357798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.357798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.517803 (E_RNA) where: Base-Base interactions energy: -1846.999 where: short stacking energy: -760.024 Base-Backbone interact. energy: -1.769 local terms energy: -742.749825 where: bonds (distance) C4'-P energy: -119.108 bonds (distance) P-C4' energy: -142.960 flat angles C4'-P-C4' energy: -153.461 flat angles P-C4'-P energy: -98.648 tors. eta vs tors. theta energy: -228.573 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2439.551885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.551885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.542196 (E_RNA) where: Base-Base interactions energy: -1729.878 where: short stacking energy: -705.568 Base-Backbone interact. energy: -1.753 local terms energy: -713.911245 where: bonds (distance) C4'-P energy: -122.580 bonds (distance) P-C4' energy: -131.938 flat angles C4'-P-C4' energy: -158.272 flat angles P-C4'-P energy: -88.366 tors. eta vs tors. theta energy: -212.755 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2369.815833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.815833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.157704 (E_RNA) where: Base-Base interactions energy: -1666.201 where: short stacking energy: -693.625 Base-Backbone interact. energy: -1.569 local terms energy: -705.387076 where: bonds (distance) C4'-P energy: -121.244 bonds (distance) P-C4' energy: -128.691 flat angles C4'-P-C4' energy: -152.617 flat angles P-C4'-P energy: -104.834 tors. eta vs tors. theta energy: -198.002 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2240.093531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.093531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.798730 (E_RNA) where: Base-Base interactions energy: -1587.466 where: short stacking energy: -665.158 Base-Backbone interact. energy: 2.336 local terms energy: -667.667905 where: bonds (distance) C4'-P energy: -104.991 bonds (distance) P-C4' energy: -140.948 flat angles C4'-P-C4' energy: -134.764 flat angles P-C4'-P energy: -103.180 tors. eta vs tors. theta energy: -183.785 Dist. restrs. and SS energy: 12.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -2160.634900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.634900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.171958 (E_RNA) where: Base-Base interactions energy: -1527.652 where: short stacking energy: -630.298 Base-Backbone interact. energy: -2.950 local terms energy: -634.569922 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -110.093 flat angles C4'-P-C4' energy: -139.953 flat angles P-C4'-P energy: -88.915 tors. eta vs tors. theta energy: -175.882 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1976.401651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.097362 (E_RNA) where: Base-Base interactions energy: -1414.323 where: short stacking energy: -589.267 Base-Backbone interact. energy: 0.708 local terms energy: -581.482976 where: bonds (distance) C4'-P energy: -89.769 bonds (distance) P-C4' energy: -114.264 flat angles C4'-P-C4' energy: -132.143 flat angles P-C4'-P energy: -84.330 tors. eta vs tors. theta energy: -160.976 Dist. restrs. and SS energy: 18.696 (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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2826.150802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.150802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.887748 (E_RNA) where: Base-Base interactions energy: -1970.920 where: short stacking energy: -856.937 Base-Backbone interact. energy: -4.580 local terms energy: -852.387774 where: bonds (distance) C4'-P energy: -161.090 bonds (distance) P-C4' energy: -133.388 flat angles C4'-P-C4' energy: -182.506 flat angles P-C4'-P energy: -108.466 tors. eta vs tors. theta energy: -266.939 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2726.514339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.514339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.462009 (E_RNA) where: Base-Base interactions energy: -1904.686 where: short stacking energy: -814.718 Base-Backbone interact. energy: -2.776 local terms energy: -821.000729 where: bonds (distance) C4'-P energy: -148.987 bonds (distance) P-C4' energy: -141.725 flat angles C4'-P-C4' energy: -161.976 flat angles P-C4'-P energy: -124.158 tors. eta vs tors. theta energy: -244.155 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2684.419814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.419814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.424947 (E_RNA) where: Base-Base interactions energy: -1904.922 where: short stacking energy: -812.713 Base-Backbone interact. energy: -0.206 local terms energy: -781.297666 where: bonds (distance) C4'-P energy: -132.983 bonds (distance) P-C4' energy: -133.901 flat angles C4'-P-C4' energy: -159.548 flat angles P-C4'-P energy: -118.053 tors. eta vs tors. theta energy: -236.813 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2606.586791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.586791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.147443 (E_RNA) where: Base-Base interactions energy: -1843.867 where: short stacking energy: -769.688 Base-Backbone interact. energy: -1.464 local terms energy: -766.816213 where: bonds (distance) C4'-P energy: -137.339 bonds (distance) P-C4' energy: -140.155 flat angles C4'-P-C4' energy: -156.239 flat angles P-C4'-P energy: -109.600 tors. eta vs tors. theta energy: -223.483 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2564.550181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.550181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.161809 (E_RNA) where: Base-Base interactions energy: -1829.235 where: short stacking energy: -783.627 Base-Backbone interact. energy: -4.638 local terms energy: -736.289361 where: bonds (distance) C4'-P energy: -116.099 bonds (distance) P-C4' energy: -120.621 flat angles C4'-P-C4' energy: -162.211 flat angles P-C4'-P energy: -102.982 tors. eta vs tors. theta energy: -234.376 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2411.248986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.248986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.876014 (E_RNA) where: Base-Base interactions energy: -1710.466 where: short stacking energy: -733.135 Base-Backbone interact. energy: -0.489 local terms energy: -706.921388 where: bonds (distance) C4'-P energy: -117.904 bonds (distance) P-C4' energy: -124.961 flat angles C4'-P-C4' energy: -146.894 flat angles P-C4'-P energy: -106.112 tors. eta vs tors. theta energy: -211.050 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2370.245354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.245354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.256642 (E_RNA) where: Base-Base interactions energy: -1652.510 where: short stacking energy: -675.244 Base-Backbone interact. energy: 2.636 local terms energy: -724.383065 where: bonds (distance) C4'-P energy: -124.260 bonds (distance) P-C4' energy: -136.787 flat angles C4'-P-C4' energy: -160.885 flat angles P-C4'-P energy: -97.997 tors. eta vs tors. theta energy: -204.454 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2211.281919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.281919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.412800 (E_RNA) where: Base-Base interactions energy: -1537.539 where: short stacking energy: -635.250 Base-Backbone interact. energy: -1.908 local terms energy: -680.965891 where: bonds (distance) C4'-P energy: -107.227 bonds (distance) P-C4' energy: -123.732 flat angles C4'-P-C4' energy: -160.030 flat angles P-C4'-P energy: -106.368 tors. eta vs tors. theta energy: -183.609 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -2175.879120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.879120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.305259 (E_RNA) where: Base-Base interactions energy: -1546.291 where: short stacking energy: -645.378 Base-Backbone interact. energy: 1.520 local terms energy: -634.534883 where: bonds (distance) C4'-P energy: -121.487 bonds (distance) P-C4' energy: -111.706 flat angles C4'-P-C4' energy: -155.198 flat angles P-C4'-P energy: -80.126 tors. eta vs tors. theta energy: -166.018 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1950.648273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.648273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.361865 (E_RNA) where: Base-Base interactions energy: -1390.849 where: short stacking energy: -565.281 Base-Backbone interact. energy: 4.631 local terms energy: -577.143570 where: bonds (distance) C4'-P energy: -114.075 bonds (distance) P-C4' energy: -99.191 flat angles C4'-P-C4' energy: -132.956 flat angles P-C4'-P energy: -83.114 tors. eta vs tors. theta energy: -147.807 Dist. restrs. and SS energy: 12.714 (S_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: 76 Temperature: 0.900000 Total energy: -2761.015507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.015507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.225777 (E_RNA) where: Base-Base interactions energy: -1920.184 where: short stacking energy: -825.217 Base-Backbone interact. energy: -4.683 local terms energy: -838.358540 where: bonds (distance) C4'-P energy: -148.625 bonds (distance) P-C4' energy: -149.755 flat angles C4'-P-C4' energy: -162.105 flat angles P-C4'-P energy: -129.352 tors. eta vs tors. theta energy: -248.522 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2777.308442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.308442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.357124 (E_RNA) where: Base-Base interactions energy: -1957.474 where: short stacking energy: -848.374 Base-Backbone interact. energy: -3.053 local terms energy: -819.829903 where: bonds (distance) C4'-P energy: -131.439 bonds (distance) P-C4' energy: -153.713 flat angles C4'-P-C4' energy: -170.137 flat angles P-C4'-P energy: -112.445 tors. eta vs tors. theta energy: -252.096 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2676.339836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.339836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.053677 (E_RNA) where: Base-Base interactions energy: -1875.431 where: short stacking energy: -783.032 Base-Backbone interact. energy: -2.542 local terms energy: -801.081010 where: bonds (distance) C4'-P energy: -129.725 bonds (distance) P-C4' energy: -149.513 flat angles C4'-P-C4' energy: -168.483 flat angles P-C4'-P energy: -115.401 tors. eta vs tors. theta energy: -237.959 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2578.346862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.346862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.008055 (E_RNA) where: Base-Base interactions energy: -1805.231 where: short stacking energy: -757.195 Base-Backbone interact. energy: -1.836 local terms energy: -775.940575 where: bonds (distance) C4'-P energy: -129.996 bonds (distance) P-C4' energy: -145.509 flat angles C4'-P-C4' energy: -161.040 flat angles P-C4'-P energy: -110.003 tors. eta vs tors. theta energy: -229.392 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2553.559269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.559269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.256095 (E_RNA) where: Base-Base interactions energy: -1813.596 where: short stacking energy: -797.473 Base-Backbone interact. energy: -0.391 local terms energy: -742.268914 where: bonds (distance) C4'-P energy: -127.476 bonds (distance) P-C4' energy: -131.923 flat angles C4'-P-C4' energy: -154.068 flat angles P-C4'-P energy: -104.456 tors. eta vs tors. theta energy: -224.346 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2478.234589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.234589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.566117 (E_RNA) where: Base-Base interactions energy: -1730.054 where: short stacking energy: -740.151 Base-Backbone interact. energy: -1.445 local terms energy: -749.067197 where: bonds (distance) C4'-P energy: -118.626 bonds (distance) P-C4' energy: -139.855 flat angles C4'-P-C4' energy: -149.344 flat angles P-C4'-P energy: -114.364 tors. eta vs tors. theta energy: -226.879 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2407.544060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.544060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.743732 (E_RNA) where: Base-Base interactions energy: -1721.075 where: short stacking energy: -701.704 Base-Backbone interact. energy: 1.696 local terms energy: -692.364176 where: bonds (distance) C4'-P energy: -107.618 bonds (distance) P-C4' energy: -121.931 flat angles C4'-P-C4' energy: -150.815 flat angles P-C4'-P energy: -94.969 tors. eta vs tors. theta energy: -217.032 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2240.942975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.942975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.198686 (E_RNA) where: Base-Base interactions energy: -1590.641 where: short stacking energy: -658.030 Base-Backbone interact. energy: -0.796 local terms energy: -662.761553 where: bonds (distance) C4'-P energy: -127.113 bonds (distance) P-C4' energy: -126.185 flat angles C4'-P-C4' energy: -132.863 flat angles P-C4'-P energy: -88.774 tors. eta vs tors. theta energy: -187.827 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -2157.134514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.134514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.202770 (E_RNA) where: Base-Base interactions energy: -1549.128 where: short stacking energy: -653.390 Base-Backbone interact. energy: 0.978 local terms energy: -622.052519 where: bonds (distance) C4'-P energy: -118.377 bonds (distance) P-C4' energy: -100.612 flat angles C4'-P-C4' energy: -141.796 flat angles P-C4'-P energy: -77.333 tors. eta vs tors. theta energy: -183.934 Dist. restrs. and SS energy: 13.068 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -2021.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.604787 (E_RNA) where: Base-Base interactions energy: -1433.503 where: short stacking energy: -587.020 Base-Backbone interact. energy: -2.084 local terms energy: -594.017913 where: bonds (distance) C4'-P energy: -109.544 bonds (distance) P-C4' energy: -113.792 flat angles C4'-P-C4' energy: -131.910 flat angles P-C4'-P energy: -79.655 tors. eta vs tors. theta energy: -159.117 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2793.611793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.611793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.083100 (E_RNA) where: Base-Base interactions energy: -1955.727 where: short stacking energy: -815.459 Base-Backbone interact. energy: -4.409 local terms energy: -835.947838 where: bonds (distance) C4'-P energy: -158.113 bonds (distance) P-C4' energy: -152.629 flat angles C4'-P-C4' energy: -158.551 flat angles P-C4'-P energy: -115.459 tors. eta vs tors. theta energy: -251.197 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2744.951185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.951185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.016015 (E_RNA) where: Base-Base interactions energy: -1903.063 where: short stacking energy: -842.947 Base-Backbone interact. energy: -0.338 local terms energy: -843.615128 where: bonds (distance) C4'-P energy: -147.303 bonds (distance) P-C4' energy: -137.743 flat angles C4'-P-C4' energy: -181.601 flat angles P-C4'-P energy: -123.440 tors. eta vs tors. theta energy: -253.528 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2659.610581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.610581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.864766 (E_RNA) where: Base-Base interactions energy: -1869.965 where: short stacking energy: -793.092 Base-Backbone interact. energy: -1.800 local terms energy: -790.099484 where: bonds (distance) C4'-P energy: -133.690 bonds (distance) P-C4' energy: -144.718 flat angles C4'-P-C4' energy: -160.451 flat angles P-C4'-P energy: -114.978 tors. eta vs tors. theta energy: -236.262 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2569.108143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.108143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.039264 (E_RNA) where: Base-Base interactions energy: -1811.868 where: short stacking energy: -780.966 Base-Backbone interact. energy: -0.835 local terms energy: -759.336893 where: bonds (distance) C4'-P energy: -135.349 bonds (distance) P-C4' energy: -136.994 flat angles C4'-P-C4' energy: -156.301 flat angles P-C4'-P energy: -101.512 tors. eta vs tors. theta energy: -229.181 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2506.221351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.221351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.842886 (E_RNA) where: Base-Base interactions energy: -1783.081 where: short stacking energy: -773.235 Base-Backbone interact. energy: -0.930 local terms energy: -726.831764 where: bonds (distance) C4'-P energy: -125.949 bonds (distance) P-C4' energy: -118.738 flat angles C4'-P-C4' energy: -157.384 flat angles P-C4'-P energy: -99.894 tors. eta vs tors. theta energy: -224.866 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2451.317154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.317154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.970372 (E_RNA) where: Base-Base interactions energy: -1754.291 where: short stacking energy: -739.992 Base-Backbone interact. energy: -0.128 local terms energy: -701.552091 where: bonds (distance) C4'-P energy: -123.378 bonds (distance) P-C4' energy: -131.953 flat angles C4'-P-C4' energy: -143.616 flat angles P-C4'-P energy: -91.717 tors. eta vs tors. theta energy: -210.888 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2407.159148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.159148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.328489 (E_RNA) where: Base-Base interactions energy: -1721.392 where: short stacking energy: -733.080 Base-Backbone interact. energy: 1.313 local terms energy: -690.249475 where: bonds (distance) C4'-P energy: -124.361 bonds (distance) P-C4' energy: -112.540 flat angles C4'-P-C4' energy: -155.296 flat angles P-C4'-P energy: -85.596 tors. eta vs tors. theta energy: -212.457 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2214.509981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.509981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.869047 (E_RNA) where: Base-Base interactions energy: -1568.417 where: short stacking energy: -650.921 Base-Backbone interact. energy: -5.441 local terms energy: -646.010964 where: bonds (distance) C4'-P energy: -119.064 bonds (distance) P-C4' energy: -119.109 flat angles C4'-P-C4' energy: -142.733 flat angles P-C4'-P energy: -81.802 tors. eta vs tors. theta energy: -183.302 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -2157.181963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.181963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.128747 (E_RNA) where: Base-Base interactions energy: -1527.536 where: short stacking energy: -617.543 Base-Backbone interact. energy: 2.798 local terms energy: -640.390287 where: bonds (distance) C4'-P energy: -113.194 bonds (distance) P-C4' energy: -130.643 flat angles C4'-P-C4' energy: -136.664 flat angles P-C4'-P energy: -89.944 tors. eta vs tors. theta energy: -169.945 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: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -2021.077903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.077903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.671805 (E_RNA) where: Base-Base interactions energy: -1448.975 where: short stacking energy: -582.531 Base-Backbone interact. energy: 1.074 local terms energy: -589.770132 where: bonds (distance) C4'-P energy: -108.710 bonds (distance) P-C4' energy: -115.025 flat angles C4'-P-C4' energy: -122.514 flat angles P-C4'-P energy: -72.762 tors. eta vs tors. theta energy: -170.759 Dist. restrs. and SS energy: 16.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2771.662472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.662472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.716181 (E_RNA) where: Base-Base interactions energy: -1950.994 where: short stacking energy: -835.176 Base-Backbone interact. energy: -0.991 local terms energy: -822.730830 where: bonds (distance) C4'-P energy: -154.537 bonds (distance) P-C4' energy: -146.559 flat angles C4'-P-C4' energy: -163.239 flat angles P-C4'-P energy: -117.668 tors. eta vs tors. theta energy: -240.728 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2737.423763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.423763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.569663 (E_RNA) where: Base-Base interactions energy: -1911.812 where: short stacking energy: -816.754 Base-Backbone interact. energy: -5.207 local terms energy: -823.550255 where: bonds (distance) C4'-P energy: -126.606 bonds (distance) P-C4' energy: -147.207 flat angles C4'-P-C4' energy: -180.535 flat angles P-C4'-P energy: -116.785 tors. eta vs tors. theta energy: -252.417 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2641.973030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.973030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.007641 (E_RNA) where: Base-Base interactions energy: -1854.917 where: short stacking energy: -796.188 Base-Backbone interact. energy: -0.100 local terms energy: -789.990681 where: bonds (distance) C4'-P energy: -143.027 bonds (distance) P-C4' energy: -134.217 flat angles C4'-P-C4' energy: -163.215 flat angles P-C4'-P energy: -100.483 tors. eta vs tors. theta energy: -249.048 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2600.063751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.063751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.233759 (E_RNA) where: Base-Base interactions energy: -1818.268 where: short stacking energy: -753.219 Base-Backbone interact. energy: -2.891 local terms energy: -782.074246 where: bonds (distance) C4'-P energy: -142.231 bonds (distance) P-C4' energy: -151.020 flat angles C4'-P-C4' energy: -152.141 flat angles P-C4'-P energy: -103.656 tors. eta vs tors. theta energy: -233.026 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2520.402161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.402161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.508572 (E_RNA) where: Base-Base interactions energy: -1789.021 where: short stacking energy: -759.918 Base-Backbone interact. energy: -1.505 local terms energy: -731.982927 where: bonds (distance) C4'-P energy: -119.861 bonds (distance) P-C4' energy: -128.284 flat angles C4'-P-C4' energy: -158.486 flat angles P-C4'-P energy: -108.645 tors. eta vs tors. theta energy: -216.707 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2483.778936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.778936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.748337 (E_RNA) where: Base-Base interactions energy: -1754.691 where: short stacking energy: -751.420 Base-Backbone interact. energy: -0.589 local terms energy: -731.467439 where: bonds (distance) C4'-P energy: -122.582 bonds (distance) P-C4' energy: -137.549 flat angles C4'-P-C4' energy: -165.014 flat angles P-C4'-P energy: -87.832 tors. eta vs tors. theta energy: -218.491 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2386.800000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.800000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.476075 (E_RNA) where: Base-Base interactions energy: -1712.150 where: short stacking energy: -734.922 Base-Backbone interact. energy: 3.610 local terms energy: -680.935942 where: bonds (distance) C4'-P energy: -104.603 bonds (distance) P-C4' energy: -125.718 flat angles C4'-P-C4' energy: -151.296 flat angles P-C4'-P energy: -86.195 tors. eta vs tors. theta energy: -213.124 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2157.277067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.277067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.621029 (E_RNA) where: Base-Base interactions energy: -1519.961 where: short stacking energy: -635.952 Base-Backbone interact. energy: -2.218 local terms energy: -642.441684 where: bonds (distance) C4'-P energy: -122.303 bonds (distance) P-C4' energy: -115.859 flat angles C4'-P-C4' energy: -138.055 flat angles P-C4'-P energy: -88.657 tors. eta vs tors. theta energy: -177.568 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -2148.635418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.635418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.071047 (E_RNA) where: Base-Base interactions energy: -1530.083 where: short stacking energy: -620.909 Base-Backbone interact. energy: -0.401 local terms energy: -626.587207 where: bonds (distance) C4'-P energy: -109.507 bonds (distance) P-C4' energy: -110.746 flat angles C4'-P-C4' energy: -140.694 flat angles P-C4'-P energy: -89.584 tors. eta vs tors. theta energy: -176.056 Dist. restrs. and SS energy: 8.436 (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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -2038.494343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.494343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.613811 (E_RNA) where: Base-Base interactions energy: -1433.751 where: short stacking energy: -601.025 Base-Backbone interact. energy: -4.560 local terms energy: -618.302457 where: bonds (distance) C4'-P energy: -106.344 bonds (distance) P-C4' energy: -124.413 flat angles C4'-P-C4' energy: -149.317 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -168.406 Dist. restrs. and SS energy: 18.119 (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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2782.869829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.869829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.544766 (E_RNA) where: Base-Base interactions energy: -1941.363 where: short stacking energy: -845.471 Base-Backbone interact. energy: -3.992 local terms energy: -841.189486 where: bonds (distance) C4'-P energy: -144.127 bonds (distance) P-C4' energy: -139.751 flat angles C4'-P-C4' energy: -177.834 flat angles P-C4'-P energy: -128.551 tors. eta vs tors. theta energy: -250.926 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2708.341806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.341806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.595898 (E_RNA) where: Base-Base interactions energy: -1888.975 where: short stacking energy: -823.674 Base-Backbone interact. energy: -0.590 local terms energy: -822.030314 where: bonds (distance) C4'-P energy: -142.455 bonds (distance) P-C4' energy: -144.200 flat angles C4'-P-C4' energy: -174.139 flat angles P-C4'-P energy: -116.367 tors. eta vs tors. theta energy: -244.869 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2627.171533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.171533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.411930 (E_RNA) where: Base-Base interactions energy: -1821.862 where: short stacking energy: -772.021 Base-Backbone interact. energy: -0.960 local terms energy: -805.590239 where: bonds (distance) C4'-P energy: -134.824 bonds (distance) P-C4' energy: -151.862 flat angles C4'-P-C4' energy: -173.475 flat angles P-C4'-P energy: -112.381 tors. eta vs tors. theta energy: -233.049 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2635.666051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.666051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.432091 (E_RNA) where: Base-Base interactions energy: -1853.267 where: short stacking energy: -776.206 Base-Backbone interact. energy: -1.961 local terms energy: -783.204142 where: bonds (distance) C4'-P energy: -129.396 bonds (distance) P-C4' energy: -137.191 flat angles C4'-P-C4' energy: -158.425 flat angles P-C4'-P energy: -116.831 tors. eta vs tors. theta energy: -241.360 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2524.165291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.165291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.781457 (E_RNA) where: Base-Base interactions energy: -1790.334 where: short stacking energy: -751.566 Base-Backbone interact. energy: -0.907 local terms energy: -736.539792 where: bonds (distance) C4'-P energy: -125.543 bonds (distance) P-C4' energy: -124.138 flat angles C4'-P-C4' energy: -161.233 flat angles P-C4'-P energy: -104.592 tors. eta vs tors. theta energy: -221.034 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2477.967078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.967078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.275599 (E_RNA) where: Base-Base interactions energy: -1762.269 where: short stacking energy: -733.570 Base-Backbone interact. energy: -1.515 local terms energy: -716.491763 where: bonds (distance) C4'-P energy: -133.355 bonds (distance) P-C4' energy: -113.017 flat angles C4'-P-C4' energy: -168.881 flat angles P-C4'-P energy: -85.266 tors. eta vs tors. theta energy: -215.973 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2373.104478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.104478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.976273 (E_RNA) where: Base-Base interactions energy: -1698.043 where: short stacking energy: -706.782 Base-Backbone interact. energy: -0.208 local terms energy: -677.725292 where: bonds (distance) C4'-P energy: -111.456 bonds (distance) P-C4' energy: -113.665 flat angles C4'-P-C4' energy: -163.493 flat angles P-C4'-P energy: -74.865 tors. eta vs tors. theta energy: -214.246 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2199.137836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.137836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.987449 (E_RNA) where: Base-Base interactions energy: -1562.637 where: short stacking energy: -662.368 Base-Backbone interact. energy: -2.260 local terms energy: -639.090654 where: bonds (distance) C4'-P energy: -123.496 bonds (distance) P-C4' energy: -112.331 flat angles C4'-P-C4' energy: -132.498 flat angles P-C4'-P energy: -79.216 tors. eta vs tors. theta energy: -191.550 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -2198.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.850524 (E_RNA) where: Base-Base interactions energy: -1565.223 where: short stacking energy: -647.171 Base-Backbone interact. energy: 0.279 local terms energy: -644.905872 where: bonds (distance) C4'-P energy: -118.371 bonds (distance) P-C4' energy: -112.702 flat angles C4'-P-C4' energy: -139.727 flat angles P-C4'-P energy: -86.689 tors. eta vs tors. theta energy: -187.417 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -2008.914903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.914903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.977564 (E_RNA) where: Base-Base interactions energy: -1468.570 where: short stacking energy: -619.049 Base-Backbone interact. energy: -1.111 local terms energy: -562.296358 where: bonds (distance) C4'-P energy: -96.825 bonds (distance) P-C4' energy: -102.460 flat angles C4'-P-C4' energy: -118.491 flat angles P-C4'-P energy: -59.381 tors. eta vs tors. theta energy: -185.140 Dist. restrs. and SS energy: 23.063 (S_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: 80 Temperature: 0.900000 Total energy: -2785.136890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.136890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.955947 (E_RNA) where: Base-Base interactions energy: -1961.984 where: short stacking energy: -858.694 Base-Backbone interact. energy: -2.799 local terms energy: -824.172632 where: bonds (distance) C4'-P energy: -136.994 bonds (distance) P-C4' energy: -151.824 flat angles C4'-P-C4' energy: -175.800 flat angles P-C4'-P energy: -110.419 tors. eta vs tors. theta energy: -249.136 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2715.169528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.169528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.535088 (E_RNA) where: Base-Base interactions energy: -1898.861 where: short stacking energy: -822.404 Base-Backbone interact. energy: -2.254 local terms energy: -816.420114 where: bonds (distance) C4'-P energy: -144.046 bonds (distance) P-C4' energy: -136.415 flat angles C4'-P-C4' energy: -165.039 flat angles P-C4'-P energy: -120.219 tors. eta vs tors. theta energy: -250.701 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2666.228785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.228785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.649035 (E_RNA) where: Base-Base interactions energy: -1892.554 where: short stacking energy: -813.252 Base-Backbone interact. energy: -0.070 local terms energy: -776.024802 where: bonds (distance) C4'-P energy: -125.337 bonds (distance) P-C4' energy: -133.737 flat angles C4'-P-C4' energy: -162.733 flat angles P-C4'-P energy: -95.108 tors. eta vs tors. theta energy: -259.109 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2600.701258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.701258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.288416 (E_RNA) where: Base-Base interactions energy: -1828.639 where: short stacking energy: -788.067 Base-Backbone interact. energy: -1.848 local terms energy: -773.801035 where: bonds (distance) C4'-P energy: -137.709 bonds (distance) P-C4' energy: -122.088 flat angles C4'-P-C4' energy: -173.069 flat angles P-C4'-P energy: -102.929 tors. eta vs tors. theta energy: -238.006 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: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2516.804493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.804493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.590915 (E_RNA) where: Base-Base interactions energy: -1779.401 where: short stacking energy: -751.750 Base-Backbone interact. energy: -0.520 local terms energy: -739.669830 where: bonds (distance) C4'-P energy: -128.876 bonds (distance) P-C4' energy: -148.730 flat angles C4'-P-C4' energy: -150.126 flat angles P-C4'-P energy: -89.087 tors. eta vs tors. theta energy: -222.851 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2440.936541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.936541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.354334 (E_RNA) where: Base-Base interactions energy: -1728.284 where: short stacking energy: -715.943 Base-Backbone interact. energy: 1.347 local terms energy: -716.417672 where: bonds (distance) C4'-P energy: -135.339 bonds (distance) P-C4' energy: -139.643 flat angles C4'-P-C4' energy: -134.344 flat angles P-C4'-P energy: -92.406 tors. eta vs tors. theta energy: -214.685 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2364.368773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.368773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.763294 (E_RNA) where: Base-Base interactions energy: -1707.747 where: short stacking energy: -708.612 Base-Backbone interact. energy: 0.500 local terms energy: -659.515694 where: bonds (distance) C4'-P energy: -108.522 bonds (distance) P-C4' energy: -108.076 flat angles C4'-P-C4' energy: -147.174 flat angles P-C4'-P energy: -86.760 tors. eta vs tors. theta energy: -208.984 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2229.792951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.792951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.123157 (E_RNA) where: Base-Base interactions energy: -1592.152 where: short stacking energy: -672.368 Base-Backbone interact. energy: 0.024 local terms energy: -640.995078 where: bonds (distance) C4'-P energy: -109.022 bonds (distance) P-C4' energy: -117.889 flat angles C4'-P-C4' energy: -149.610 flat angles P-C4'-P energy: -71.869 tors. eta vs tors. theta energy: -192.605 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -2161.294571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.294571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.722780 (E_RNA) where: Base-Base interactions energy: -1523.890 where: short stacking energy: -619.262 Base-Backbone interact. energy: -1.385 local terms energy: -647.447195 where: bonds (distance) C4'-P energy: -121.053 bonds (distance) P-C4' energy: -118.492 flat angles C4'-P-C4' energy: -141.917 flat angles P-C4'-P energy: -87.639 tors. eta vs tors. theta energy: -178.347 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -2078.055040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.055040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.818680 (E_RNA) where: Base-Base interactions energy: -1464.189 where: short stacking energy: -604.757 Base-Backbone interact. energy: 1.578 local terms energy: -633.206991 where: bonds (distance) C4'-P energy: -111.468 bonds (distance) P-C4' energy: -115.095 flat angles C4'-P-C4' energy: -150.724 flat angles P-C4'-P energy: -95.584 tors. eta vs tors. theta energy: -160.336 Dist. restrs. and SS energy: 17.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2763.330766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.330766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.194317 (E_RNA) where: Base-Base interactions energy: -1930.199 where: short stacking energy: -843.069 Base-Backbone interact. energy: -1.828 local terms energy: -835.166999 where: bonds (distance) C4'-P energy: -155.907 bonds (distance) P-C4' energy: -130.167 flat angles C4'-P-C4' energy: -176.363 flat angles P-C4'-P energy: -125.963 tors. eta vs tors. theta energy: -246.766 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2725.245774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.245774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.606750 (E_RNA) where: Base-Base interactions energy: -1930.525 where: short stacking energy: -821.442 Base-Backbone interact. energy: -0.442 local terms energy: -796.640038 where: bonds (distance) C4'-P energy: -154.555 bonds (distance) P-C4' energy: -137.755 flat angles C4'-P-C4' energy: -161.032 flat angles P-C4'-P energy: -95.851 tors. eta vs tors. theta energy: -247.448 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2682.536721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.536721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.510701 (E_RNA) where: Base-Base interactions energy: -1867.404 where: short stacking energy: -808.669 Base-Backbone interact. energy: -2.536 local terms energy: -814.570704 where: bonds (distance) C4'-P energy: -140.532 bonds (distance) P-C4' energy: -152.663 flat angles C4'-P-C4' energy: -167.430 flat angles P-C4'-P energy: -103.982 tors. eta vs tors. theta energy: -249.964 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2638.356074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.356074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.057387 (E_RNA) where: Base-Base interactions energy: -1844.796 where: short stacking energy: -799.826 Base-Backbone interact. energy: -1.281 local terms energy: -794.980190 where: bonds (distance) C4'-P energy: -136.463 bonds (distance) P-C4' energy: -140.994 flat angles C4'-P-C4' energy: -164.616 flat angles P-C4'-P energy: -112.697 tors. eta vs tors. theta energy: -240.211 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2527.055372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.055372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.111633 (E_RNA) where: Base-Base interactions energy: -1788.320 where: short stacking energy: -776.723 Base-Backbone interact. energy: -1.484 local terms energy: -745.307383 where: bonds (distance) C4'-P energy: -122.592 bonds (distance) P-C4' energy: -144.605 flat angles C4'-P-C4' energy: -159.999 flat angles P-C4'-P energy: -98.888 tors. eta vs tors. theta energy: -219.224 Dist. restrs. and SS energy: 8.056 (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: 81 Temperature: 1.150000 Total energy: -2402.487982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.487982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.029694 (E_RNA) where: Base-Base interactions energy: -1677.768 where: short stacking energy: -692.802 Base-Backbone interact. energy: -2.581 local terms energy: -724.680092 where: bonds (distance) C4'-P energy: -116.406 bonds (distance) P-C4' energy: -133.137 flat angles C4'-P-C4' energy: -157.096 flat angles P-C4'-P energy: -94.548 tors. eta vs tors. theta energy: -223.494 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2361.423635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.423635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.805110 (E_RNA) where: Base-Base interactions energy: -1694.774 where: short stacking energy: -714.639 Base-Backbone interact. energy: -0.666 local terms energy: -672.365366 where: bonds (distance) C4'-P energy: -96.954 bonds (distance) P-C4' energy: -115.212 flat angles C4'-P-C4' energy: -168.068 flat angles P-C4'-P energy: -82.319 tors. eta vs tors. theta energy: -209.813 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2268.179609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.179609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.883032 (E_RNA) where: Base-Base interactions energy: -1617.881 where: short stacking energy: -687.114 Base-Backbone interact. energy: -1.540 local terms energy: -654.461727 where: bonds (distance) C4'-P energy: -105.549 bonds (distance) P-C4' energy: -137.394 flat angles C4'-P-C4' energy: -139.108 flat angles P-C4'-P energy: -88.384 tors. eta vs tors. theta energy: -184.027 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2166.864140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.864140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.737346 (E_RNA) where: Base-Base interactions energy: -1541.719 where: short stacking energy: -626.878 Base-Backbone interact. energy: 0.229 local terms energy: -635.247654 where: bonds (distance) C4'-P energy: -107.249 bonds (distance) P-C4' energy: -135.558 flat angles C4'-P-C4' energy: -132.141 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -176.521 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -2023.859533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.859533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.814463 (E_RNA) where: Base-Base interactions energy: -1455.118 where: short stacking energy: -577.683 Base-Backbone interact. energy: 0.498 local terms energy: -585.194275 where: bonds (distance) C4'-P energy: -100.869 bonds (distance) P-C4' energy: -113.851 flat angles C4'-P-C4' energy: -151.102 flat angles P-C4'-P energy: -55.633 tors. eta vs tors. theta energy: -163.739 Dist. restrs. and SS energy: 15.955 (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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2791.608487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.608487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.005835 (E_RNA) where: Base-Base interactions energy: -1925.730 where: short stacking energy: -826.513 Base-Backbone interact. energy: -1.995 local terms energy: -866.280471 where: bonds (distance) C4'-P energy: -147.993 bonds (distance) P-C4' energy: -161.079 flat angles C4'-P-C4' energy: -182.240 flat angles P-C4'-P energy: -122.759 tors. eta vs tors. theta energy: -252.209 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2754.189431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.189431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.666491 (E_RNA) where: Base-Base interactions energy: -1925.074 where: short stacking energy: -828.119 Base-Backbone interact. energy: -2.932 local terms energy: -828.660650 where: bonds (distance) C4'-P energy: -142.415 bonds (distance) P-C4' energy: -146.490 flat angles C4'-P-C4' energy: -168.101 flat angles P-C4'-P energy: -114.880 tors. eta vs tors. theta energy: -256.775 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2686.648693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.648693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.610808 (E_RNA) where: Base-Base interactions energy: -1891.784 where: short stacking energy: -824.839 Base-Backbone interact. energy: -1.978 local terms energy: -795.848324 where: bonds (distance) C4'-P energy: -139.064 bonds (distance) P-C4' energy: -136.347 flat angles C4'-P-C4' energy: -165.599 flat angles P-C4'-P energy: -118.100 tors. eta vs tors. theta energy: -236.738 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2594.732646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.732646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.382822 (E_RNA) where: Base-Base interactions energy: -1846.593 where: short stacking energy: -802.711 Base-Backbone interact. energy: -1.441 local terms energy: -749.348468 where: bonds (distance) C4'-P energy: -126.822 bonds (distance) P-C4' energy: -125.066 flat angles C4'-P-C4' energy: -149.585 flat angles P-C4'-P energy: -111.051 tors. eta vs tors. theta energy: -236.825 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2507.939893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.939893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.553205 (E_RNA) where: Base-Base interactions energy: -1767.689 where: short stacking energy: -764.246 Base-Backbone interact. energy: -1.407 local terms energy: -741.458072 where: bonds (distance) C4'-P energy: -129.744 bonds (distance) P-C4' energy: -133.233 flat angles C4'-P-C4' energy: -149.812 flat angles P-C4'-P energy: -108.654 tors. eta vs tors. theta energy: -220.015 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2452.415130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.415130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.122256 (E_RNA) where: Base-Base interactions energy: -1740.334 where: short stacking energy: -704.958 Base-Backbone interact. energy: -2.929 local terms energy: -711.859503 where: bonds (distance) C4'-P energy: -140.298 bonds (distance) P-C4' energy: -132.695 flat angles C4'-P-C4' energy: -147.975 flat angles P-C4'-P energy: -79.778 tors. eta vs tors. theta energy: -211.114 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2432.937651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.937651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.783100 (E_RNA) where: Base-Base interactions energy: -1717.546 where: short stacking energy: -735.307 Base-Backbone interact. energy: -0.298 local terms energy: -717.939205 where: bonds (distance) C4'-P energy: -126.295 bonds (distance) P-C4' energy: -125.816 flat angles C4'-P-C4' energy: -138.467 flat angles P-C4'-P energy: -103.528 tors. eta vs tors. theta energy: -223.833 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2269.758196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.758196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.545459 (E_RNA) where: Base-Base interactions energy: -1590.514 where: short stacking energy: -659.314 Base-Backbone interact. energy: -2.404 local terms energy: -680.628015 where: bonds (distance) C4'-P energy: -125.445 bonds (distance) P-C4' energy: -126.979 flat angles C4'-P-C4' energy: -145.876 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -200.371 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2167.374257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.374257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.065390 (E_RNA) where: Base-Base interactions energy: -1531.407 where: short stacking energy: -642.882 Base-Backbone interact. energy: 1.500 local terms energy: -646.157757 where: bonds (distance) C4'-P energy: -117.520 bonds (distance) P-C4' energy: -125.378 flat angles C4'-P-C4' energy: -138.961 flat angles P-C4'-P energy: -86.007 tors. eta vs tors. theta energy: -178.292 Dist. restrs. and SS energy: 8.691 (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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1961.844649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.844649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.221108 (E_RNA) where: Base-Base interactions energy: -1412.403 where: short stacking energy: -556.058 Base-Backbone interact. energy: 5.037 local terms energy: -565.855471 where: bonds (distance) C4'-P energy: -117.230 bonds (distance) P-C4' energy: -109.621 flat angles C4'-P-C4' energy: -115.569 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -149.521 Dist. restrs. and SS energy: 11.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2809.243248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.243248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.062461 (E_RNA) where: Base-Base interactions energy: -1986.675 where: short stacking energy: -857.740 Base-Backbone interact. energy: -3.440 local terms energy: -821.947052 where: bonds (distance) C4'-P energy: -142.430 bonds (distance) P-C4' energy: -141.108 flat angles C4'-P-C4' energy: -163.622 flat angles P-C4'-P energy: -120.345 tors. eta vs tors. theta energy: -254.443 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2737.419906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.419906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.130585 (E_RNA) where: Base-Base interactions energy: -1914.370 where: short stacking energy: -830.881 Base-Backbone interact. energy: -1.841 local terms energy: -823.919345 where: bonds (distance) C4'-P energy: -143.110 bonds (distance) P-C4' energy: -139.848 flat angles C4'-P-C4' energy: -169.987 flat angles P-C4'-P energy: -118.904 tors. eta vs tors. theta energy: -252.070 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2646.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.760075 (E_RNA) where: Base-Base interactions energy: -1865.174 where: short stacking energy: -795.365 Base-Backbone interact. energy: -2.344 local terms energy: -781.242046 where: bonds (distance) C4'-P energy: -138.397 bonds (distance) P-C4' energy: -129.337 flat angles C4'-P-C4' energy: -158.851 flat angles P-C4'-P energy: -115.222 tors. eta vs tors. theta energy: -239.435 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2608.299662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.299662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.182800 (E_RNA) where: Base-Base interactions energy: -1824.489 where: short stacking energy: -779.482 Base-Backbone interact. energy: -1.512 local terms energy: -784.181403 where: bonds (distance) C4'-P energy: -135.800 bonds (distance) P-C4' energy: -146.898 flat angles C4'-P-C4' energy: -155.463 flat angles P-C4'-P energy: -110.949 tors. eta vs tors. theta energy: -235.071 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2490.804171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.804171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.333013 (E_RNA) where: Base-Base interactions energy: -1736.785 where: short stacking energy: -728.534 Base-Backbone interact. energy: -2.696 local terms energy: -753.852617 where: bonds (distance) C4'-P energy: -120.382 bonds (distance) P-C4' energy: -150.403 flat angles C4'-P-C4' energy: -156.344 flat angles P-C4'-P energy: -102.398 tors. eta vs tors. theta energy: -224.326 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2461.773891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.773891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.287715 (E_RNA) where: Base-Base interactions energy: -1736.052 where: short stacking energy: -735.781 Base-Backbone interact. energy: -2.329 local terms energy: -728.906803 where: bonds (distance) C4'-P energy: -135.210 bonds (distance) P-C4' energy: -134.799 flat angles C4'-P-C4' energy: -152.197 flat angles P-C4'-P energy: -92.644 tors. eta vs tors. theta energy: -214.057 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2422.286381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.286381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.025024 (E_RNA) where: Base-Base interactions energy: -1741.649 where: short stacking energy: -725.063 Base-Backbone interact. energy: -2.579 local terms energy: -682.796988 where: bonds (distance) C4'-P energy: -112.237 bonds (distance) P-C4' energy: -122.384 flat angles C4'-P-C4' energy: -143.377 flat angles P-C4'-P energy: -97.758 tors. eta vs tors. theta energy: -207.040 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2293.977891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.977891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.906169 (E_RNA) where: Base-Base interactions energy: -1597.436 where: short stacking energy: -665.412 Base-Backbone interact. energy: 0.475 local terms energy: -701.945037 where: bonds (distance) C4'-P energy: -126.293 bonds (distance) P-C4' energy: -127.198 flat angles C4'-P-C4' energy: -149.832 flat angles P-C4'-P energy: -101.910 tors. eta vs tors. theta energy: -196.712 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: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2166.546627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.546627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.809283 (E_RNA) where: Base-Base interactions energy: -1527.043 where: short stacking energy: -629.626 Base-Backbone interact. energy: 0.651 local terms energy: -648.417823 where: bonds (distance) C4'-P energy: -113.071 bonds (distance) P-C4' energy: -113.690 flat angles C4'-P-C4' energy: -145.472 flat angles P-C4'-P energy: -96.124 tors. eta vs tors. theta energy: -180.060 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1931.024784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.024784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.389063 (E_RNA) where: Base-Base interactions energy: -1368.845 where: short stacking energy: -555.360 Base-Backbone interact. energy: -2.250 local terms energy: -579.294706 where: bonds (distance) C4'-P energy: -98.103 bonds (distance) P-C4' energy: -102.508 flat angles C4'-P-C4' energy: -139.813 flat angles P-C4'-P energy: -91.464 tors. eta vs tors. theta energy: -147.406 Dist. restrs. and SS energy: 19.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2782.027245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.027245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.321829 (E_RNA) where: Base-Base interactions energy: -1936.537 where: short stacking energy: -828.610 Base-Backbone interact. energy: -3.112 local terms energy: -844.672863 where: bonds (distance) C4'-P energy: -146.932 bonds (distance) P-C4' energy: -150.831 flat angles C4'-P-C4' energy: -182.555 flat angles P-C4'-P energy: -115.549 tors. eta vs tors. theta energy: -248.806 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2724.172245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.172245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.206082 (E_RNA) where: Base-Base interactions energy: -1905.816 where: short stacking energy: -817.111 Base-Backbone interact. energy: -5.588 local terms energy: -815.801770 where: bonds (distance) C4'-P energy: -131.771 bonds (distance) P-C4' energy: -151.871 flat angles C4'-P-C4' energy: -170.724 flat angles P-C4'-P energy: -109.159 tors. eta vs tors. theta energy: -252.276 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2681.595100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.595100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.551943 (E_RNA) where: Base-Base interactions energy: -1890.162 where: short stacking energy: -786.358 Base-Backbone interact. energy: -1.860 local terms energy: -792.530706 where: bonds (distance) C4'-P energy: -137.357 bonds (distance) P-C4' energy: -136.907 flat angles C4'-P-C4' energy: -181.271 flat angles P-C4'-P energy: -108.263 tors. eta vs tors. theta energy: -228.732 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2569.312917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.312917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.552182 (E_RNA) where: Base-Base interactions energy: -1808.875 where: short stacking energy: -763.450 Base-Backbone interact. energy: -0.759 local terms energy: -764.919044 where: bonds (distance) C4'-P energy: -132.337 bonds (distance) P-C4' energy: -134.461 flat angles C4'-P-C4' energy: -154.246 flat angles P-C4'-P energy: -101.528 tors. eta vs tors. theta energy: -242.346 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2496.407086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.407086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.751971 (E_RNA) where: Base-Base interactions energy: -1727.530 where: short stacking energy: -742.074 Base-Backbone interact. energy: -1.569 local terms energy: -770.652950 where: bonds (distance) C4'-P energy: -140.862 bonds (distance) P-C4' energy: -130.444 flat angles C4'-P-C4' energy: -173.686 flat angles P-C4'-P energy: -105.908 tors. eta vs tors. theta energy: -219.752 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2491.042772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.042772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.548831 (E_RNA) where: Base-Base interactions energy: -1733.747 where: short stacking energy: -734.935 Base-Backbone interact. energy: -1.770 local terms energy: -759.032621 where: bonds (distance) C4'-P energy: -128.505 bonds (distance) P-C4' energy: -137.564 flat angles C4'-P-C4' energy: -161.210 flat angles P-C4'-P energy: -105.650 tors. eta vs tors. theta energy: -226.104 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2393.927489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.927489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.300477 (E_RNA) where: Base-Base interactions energy: -1710.659 where: short stacking energy: -699.724 Base-Backbone interact. energy: 6.999 local terms energy: -696.640044 where: bonds (distance) C4'-P energy: -114.255 bonds (distance) P-C4' energy: -130.216 flat angles C4'-P-C4' energy: -147.657 flat angles P-C4'-P energy: -106.356 tors. eta vs tors. theta energy: -198.157 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2293.531598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.531598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.070828 (E_RNA) where: Base-Base interactions energy: -1630.616 where: short stacking energy: -676.044 Base-Backbone interact. energy: -0.200 local terms energy: -665.254443 where: bonds (distance) C4'-P energy: -111.650 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -147.102 flat angles P-C4'-P energy: -77.040 tors. eta vs tors. theta energy: -212.518 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: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2123.754305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.754305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.709796 (E_RNA) where: Base-Base interactions energy: -1529.153 where: short stacking energy: -596.769 Base-Backbone interact. energy: -0.419 local terms energy: -602.137960 where: bonds (distance) C4'-P energy: -118.398 bonds (distance) P-C4' energy: -102.007 flat angles C4'-P-C4' energy: -132.055 flat angles P-C4'-P energy: -86.344 tors. eta vs tors. theta energy: -163.334 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1890.196846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.196846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.831753 (E_RNA) where: Base-Base interactions energy: -1337.935 where: short stacking energy: -545.604 Base-Backbone interact. energy: 0.132 local terms energy: -568.029057 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -109.338 flat angles C4'-P-C4' energy: -134.691 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -137.502 Dist. restrs. and SS energy: 15.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2785.658842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.658842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.786447 (E_RNA) where: Base-Base interactions energy: -1934.492 where: short stacking energy: -829.461 Base-Backbone interact. energy: -0.652 local terms energy: -852.641771 where: bonds (distance) C4'-P energy: -154.703 bonds (distance) P-C4' energy: -151.551 flat angles C4'-P-C4' energy: -177.530 flat angles P-C4'-P energy: -117.878 tors. eta vs tors. theta energy: -250.981 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2744.378296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.378296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.934321 (E_RNA) where: Base-Base interactions energy: -1904.043 where: short stacking energy: -824.293 Base-Backbone interact. energy: -2.490 local terms energy: -839.401376 where: bonds (distance) C4'-P energy: -140.499 bonds (distance) P-C4' energy: -152.596 flat angles C4'-P-C4' energy: -171.272 flat angles P-C4'-P energy: -114.982 tors. eta vs tors. theta energy: -260.052 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2665.240645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.240645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.657078 (E_RNA) where: Base-Base interactions energy: -1876.506 where: short stacking energy: -807.369 Base-Backbone interact. energy: -0.215 local terms energy: -790.936308 where: bonds (distance) C4'-P energy: -131.844 bonds (distance) P-C4' energy: -140.901 flat angles C4'-P-C4' energy: -165.269 flat angles P-C4'-P energy: -107.883 tors. eta vs tors. theta energy: -245.038 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2617.547941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.547941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.610857 (E_RNA) where: Base-Base interactions energy: -1857.836 where: short stacking energy: -789.014 Base-Backbone interact. energy: -1.751 local terms energy: -762.023789 where: bonds (distance) C4'-P energy: -133.020 bonds (distance) P-C4' energy: -137.760 flat angles C4'-P-C4' energy: -156.782 flat angles P-C4'-P energy: -93.633 tors. eta vs tors. theta energy: -240.829 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2524.164704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.164704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.767641 (E_RNA) where: Base-Base interactions energy: -1783.173 where: short stacking energy: -742.281 Base-Backbone interact. energy: -1.149 local terms energy: -743.445959 where: bonds (distance) C4'-P energy: -123.479 bonds (distance) P-C4' energy: -139.258 flat angles C4'-P-C4' energy: -146.954 flat angles P-C4'-P energy: -119.601 tors. eta vs tors. theta energy: -214.153 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2430.169886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.169886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.882002 (E_RNA) where: Base-Base interactions energy: -1733.300 where: short stacking energy: -750.039 Base-Backbone interact. energy: -1.172 local terms energy: -698.410173 where: bonds (distance) C4'-P energy: -95.195 bonds (distance) P-C4' energy: -133.366 flat angles C4'-P-C4' energy: -159.713 flat angles P-C4'-P energy: -94.559 tors. eta vs tors. theta energy: -215.577 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2401.115765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.115765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.589285 (E_RNA) where: Base-Base interactions energy: -1680.579 where: short stacking energy: -702.222 Base-Backbone interact. energy: -3.480 local terms energy: -720.530030 where: bonds (distance) C4'-P energy: -131.761 bonds (distance) P-C4' energy: -129.108 flat angles C4'-P-C4' energy: -152.257 flat angles P-C4'-P energy: -96.696 tors. eta vs tors. theta energy: -210.707 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2292.310894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.310894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.025819 (E_RNA) where: Base-Base interactions energy: -1627.157 where: short stacking energy: -673.435 Base-Backbone interact. energy: 1.167 local terms energy: -673.036581 where: bonds (distance) C4'-P energy: -102.762 bonds (distance) P-C4' energy: -120.968 flat angles C4'-P-C4' energy: -141.434 flat angles P-C4'-P energy: -95.704 tors. eta vs tors. theta energy: -212.169 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -2157.725283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.116197 (E_RNA) where: Base-Base interactions energy: -1511.399 where: short stacking energy: -633.374 Base-Backbone interact. energy: -0.873 local terms energy: -650.844467 where: bonds (distance) C4'-P energy: -112.381 bonds (distance) P-C4' energy: -125.356 flat angles C4'-P-C4' energy: -147.594 flat angles P-C4'-P energy: -77.870 tors. eta vs tors. theta energy: -187.644 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1918.329674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.329674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.510408 (E_RNA) where: Base-Base interactions energy: -1375.638 where: short stacking energy: -564.655 Base-Backbone interact. energy: -0.621 local terms energy: -557.251927 where: bonds (distance) C4'-P energy: -124.060 bonds (distance) P-C4' energy: -90.917 flat angles C4'-P-C4' energy: -129.573 flat angles P-C4'-P energy: -71.759 tors. eta vs tors. theta energy: -140.943 Dist. restrs. and SS energy: 15.181 (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: 86 Temperature: 0.900000 Total energy: -2799.244586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.244586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.961746 (E_RNA) where: Base-Base interactions energy: -1957.086 where: short stacking energy: -841.173 Base-Backbone interact. energy: -1.664 local terms energy: -842.211486 where: bonds (distance) C4'-P energy: -154.352 bonds (distance) P-C4' energy: -144.665 flat angles C4'-P-C4' energy: -177.656 flat angles P-C4'-P energy: -115.877 tors. eta vs tors. theta energy: -249.662 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2744.983900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.983900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.674411 (E_RNA) where: Base-Base interactions energy: -1932.933 where: short stacking energy: -837.983 Base-Backbone interact. energy: -1.222 local terms energy: -813.519773 where: bonds (distance) C4'-P energy: -141.840 bonds (distance) P-C4' energy: -155.028 flat angles C4'-P-C4' energy: -161.198 flat angles P-C4'-P energy: -114.542 tors. eta vs tors. theta energy: -240.911 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2708.391216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.391216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.803966 (E_RNA) where: Base-Base interactions energy: -1900.634 where: short stacking energy: -837.683 Base-Backbone interact. energy: 0.940 local terms energy: -812.109318 where: bonds (distance) C4'-P energy: -143.436 bonds (distance) P-C4' energy: -149.810 flat angles C4'-P-C4' energy: -157.470 flat angles P-C4'-P energy: -109.631 tors. eta vs tors. theta energy: -251.762 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2603.900317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.567333 (E_RNA) where: Base-Base interactions energy: -1846.980 where: short stacking energy: -801.711 Base-Backbone interact. energy: -2.972 local terms energy: -757.615805 where: bonds (distance) C4'-P energy: -129.969 bonds (distance) P-C4' energy: -141.408 flat angles C4'-P-C4' energy: -160.212 flat angles P-C4'-P energy: -93.353 tors. eta vs tors. theta energy: -232.674 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: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2501.169642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.169642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.062784 (E_RNA) where: Base-Base interactions energy: -1781.185 where: short stacking energy: -765.712 Base-Backbone interact. energy: -3.320 local terms energy: -720.557204 where: bonds (distance) C4'-P energy: -121.880 bonds (distance) P-C4' energy: -113.660 flat angles C4'-P-C4' energy: -163.355 flat angles P-C4'-P energy: -94.456 tors. eta vs tors. theta energy: -227.206 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2473.558927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.558927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.967844 (E_RNA) where: Base-Base interactions energy: -1762.427 where: short stacking energy: -750.535 Base-Backbone interact. energy: 0.170 local terms energy: -714.711435 where: bonds (distance) C4'-P energy: -114.364 bonds (distance) P-C4' energy: -120.169 flat angles C4'-P-C4' energy: -158.681 flat angles P-C4'-P energy: -101.882 tors. eta vs tors. theta energy: -219.615 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2411.835670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.835670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.419365 (E_RNA) where: Base-Base interactions energy: -1701.257 where: short stacking energy: -707.964 Base-Backbone interact. energy: -0.866 local terms energy: -714.296350 where: bonds (distance) C4'-P energy: -121.598 bonds (distance) P-C4' energy: -132.302 flat angles C4'-P-C4' energy: -149.420 flat angles P-C4'-P energy: -95.446 tors. eta vs tors. theta energy: -215.531 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2279.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.073586 (E_RNA) where: Base-Base interactions energy: -1630.265 where: short stacking energy: -702.579 Base-Backbone interact. energy: -2.460 local terms energy: -656.348644 where: bonds (distance) C4'-P energy: -89.531 bonds (distance) P-C4' energy: -109.432 flat angles C4'-P-C4' energy: -149.561 flat angles P-C4'-P energy: -110.465 tors. eta vs tors. theta energy: -197.359 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -2158.112669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.112669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.009966 (E_RNA) where: Base-Base interactions energy: -1511.186 where: short stacking energy: -641.755 Base-Backbone interact. energy: -2.095 local terms energy: -650.729036 where: bonds (distance) C4'-P energy: -122.955 bonds (distance) P-C4' energy: -109.797 flat angles C4'-P-C4' energy: -145.190 flat angles P-C4'-P energy: -83.036 tors. eta vs tors. theta energy: -189.751 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1953.368041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.368041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.161159 (E_RNA) where: Base-Base interactions energy: -1390.843 where: short stacking energy: -562.115 Base-Backbone interact. energy: 0.279 local terms energy: -580.596475 where: bonds (distance) C4'-P energy: -122.777 bonds (distance) P-C4' energy: -86.067 flat angles C4'-P-C4' energy: -141.487 flat angles P-C4'-P energy: -78.182 tors. eta vs tors. theta energy: -152.084 Dist. restrs. and SS energy: 17.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2788.518602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.518602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.051175 (E_RNA) where: Base-Base interactions energy: -1954.823 where: short stacking energy: -849.860 Base-Backbone interact. energy: -3.214 local terms energy: -833.014635 where: bonds (distance) C4'-P energy: -136.283 bonds (distance) P-C4' energy: -155.638 flat angles C4'-P-C4' energy: -174.768 flat angles P-C4'-P energy: -114.482 tors. eta vs tors. theta energy: -251.844 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2744.570264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.570264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.454223 (E_RNA) where: Base-Base interactions energy: -1915.125 where: short stacking energy: -830.689 Base-Backbone interact. energy: 1.696 local terms energy: -834.024542 where: bonds (distance) C4'-P energy: -145.646 bonds (distance) P-C4' energy: -154.555 flat angles C4'-P-C4' energy: -166.586 flat angles P-C4'-P energy: -117.162 tors. eta vs tors. theta energy: -250.075 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: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2673.572747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.440163 (E_RNA) where: Base-Base interactions energy: -1865.367 where: short stacking energy: -816.254 Base-Backbone interact. energy: -0.707 local terms energy: -811.366600 where: bonds (distance) C4'-P energy: -127.516 bonds (distance) P-C4' energy: -148.701 flat angles C4'-P-C4' energy: -167.127 flat angles P-C4'-P energy: -117.700 tors. eta vs tors. theta energy: -250.323 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2615.751462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.751462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.557037 (E_RNA) where: Base-Base interactions energy: -1839.450 where: short stacking energy: -809.045 Base-Backbone interact. energy: 1.290 local terms energy: -779.396959 where: bonds (distance) C4'-P energy: -122.663 bonds (distance) P-C4' energy: -125.400 flat angles C4'-P-C4' energy: -168.424 flat angles P-C4'-P energy: -117.264 tors. eta vs tors. theta energy: -245.646 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2535.990702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.990702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.305524 (E_RNA) where: Base-Base interactions energy: -1769.210 where: short stacking energy: -741.820 Base-Backbone interact. energy: -1.336 local terms energy: -769.759874 where: bonds (distance) C4'-P energy: -126.931 bonds (distance) P-C4' energy: -136.316 flat angles C4'-P-C4' energy: -173.838 flat angles P-C4'-P energy: -117.405 tors. eta vs tors. theta energy: -215.270 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2470.819298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.819298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.684491 (E_RNA) where: Base-Base interactions energy: -1738.067 where: short stacking energy: -739.588 Base-Backbone interact. energy: 0.648 local terms energy: -736.265486 where: bonds (distance) C4'-P energy: -102.258 bonds (distance) P-C4' energy: -150.856 flat angles C4'-P-C4' energy: -154.744 flat angles P-C4'-P energy: -96.825 tors. eta vs tors. theta energy: -231.583 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2422.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.365491 (E_RNA) where: Base-Base interactions energy: -1744.129 where: short stacking energy: -727.308 Base-Backbone interact. energy: -0.652 local terms energy: -681.584044 where: bonds (distance) C4'-P energy: -111.707 bonds (distance) P-C4' energy: -117.730 flat angles C4'-P-C4' energy: -143.631 flat angles P-C4'-P energy: -89.006 tors. eta vs tors. theta energy: -219.511 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2284.688377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.688377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.849107 (E_RNA) where: Base-Base interactions energy: -1630.791 where: short stacking energy: -674.894 Base-Backbone interact. energy: -2.755 local terms energy: -656.303393 where: bonds (distance) C4'-P energy: -126.066 bonds (distance) P-C4' energy: -114.313 flat angles C4'-P-C4' energy: -144.218 flat angles P-C4'-P energy: -85.520 tors. eta vs tors. theta energy: -186.186 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2168.200399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.200399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.710557 (E_RNA) where: Base-Base interactions energy: -1544.741 where: short stacking energy: -638.015 Base-Backbone interact. energy: -1.207 local terms energy: -628.762493 where: bonds (distance) C4'-P energy: -97.254 bonds (distance) P-C4' energy: -105.728 flat angles C4'-P-C4' energy: -146.278 flat angles P-C4'-P energy: -93.275 tors. eta vs tors. theta energy: -186.228 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1986.609632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.609632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.493460 (E_RNA) where: Base-Base interactions energy: -1417.361 where: short stacking energy: -572.969 Base-Backbone interact. energy: 2.828 local terms energy: -579.960519 where: bonds (distance) C4'-P energy: -112.851 bonds (distance) P-C4' energy: -97.086 flat angles C4'-P-C4' energy: -134.750 flat angles P-C4'-P energy: -82.938 tors. eta vs tors. theta energy: -152.336 Dist. restrs. and SS energy: 7.884 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2791.913239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.913239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.515990 (E_RNA) where: Base-Base interactions energy: -1960.272 where: short stacking energy: -858.304 Base-Backbone interact. energy: -0.973 local terms energy: -835.271159 where: bonds (distance) C4'-P energy: -145.221 bonds (distance) P-C4' energy: -153.734 flat angles C4'-P-C4' energy: -171.136 flat angles P-C4'-P energy: -108.008 tors. eta vs tors. theta energy: -257.172 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2718.903871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.959623 (E_RNA) where: Base-Base interactions energy: -1906.518 where: short stacking energy: -812.482 Base-Backbone interact. energy: -1.533 local terms energy: -812.908982 where: bonds (distance) C4'-P energy: -138.561 bonds (distance) P-C4' energy: -135.535 flat angles C4'-P-C4' energy: -173.556 flat angles P-C4'-P energy: -125.209 tors. eta vs tors. theta energy: -240.048 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2702.047124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.047124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.299720 (E_RNA) where: Base-Base interactions energy: -1897.513 where: short stacking energy: -837.435 Base-Backbone interact. energy: 0.078 local terms energy: -809.865068 where: bonds (distance) C4'-P energy: -147.537 bonds (distance) P-C4' energy: -137.180 flat angles C4'-P-C4' energy: -170.058 flat angles P-C4'-P energy: -109.850 tors. eta vs tors. theta energy: -245.238 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2645.199715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.199715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.935411 (E_RNA) where: Base-Base interactions energy: -1849.913 where: short stacking energy: -791.299 Base-Backbone interact. energy: -1.991 local terms energy: -796.031205 where: bonds (distance) C4'-P energy: -135.614 bonds (distance) P-C4' energy: -137.771 flat angles C4'-P-C4' energy: -163.973 flat angles P-C4'-P energy: -105.534 tors. eta vs tors. theta energy: -253.139 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2537.627185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.627185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.103174 (E_RNA) where: Base-Base interactions energy: -1809.722 where: short stacking energy: -746.230 Base-Backbone interact. energy: -1.566 local terms energy: -727.815137 where: bonds (distance) C4'-P energy: -136.491 bonds (distance) P-C4' energy: -119.058 flat angles C4'-P-C4' energy: -155.850 flat angles P-C4'-P energy: -98.974 tors. eta vs tors. theta energy: -217.442 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2490.508535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.508535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.913970 (E_RNA) where: Base-Base interactions energy: -1771.865 where: short stacking energy: -744.714 Base-Backbone interact. energy: -0.194 local terms energy: -723.854497 where: bonds (distance) C4'-P energy: -131.027 bonds (distance) P-C4' energy: -136.768 flat angles C4'-P-C4' energy: -148.868 flat angles P-C4'-P energy: -90.025 tors. eta vs tors. theta energy: -217.166 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2404.313474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.313474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.838117 (E_RNA) where: Base-Base interactions energy: -1701.583 where: short stacking energy: -708.677 Base-Backbone interact. energy: -1.744 local terms energy: -707.511259 where: bonds (distance) C4'-P energy: -122.754 bonds (distance) P-C4' energy: -111.579 flat angles C4'-P-C4' energy: -155.838 flat angles P-C4'-P energy: -94.220 tors. eta vs tors. theta energy: -223.121 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2315.965598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.965598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.208874 (E_RNA) where: Base-Base interactions energy: -1606.745 where: short stacking energy: -663.023 Base-Backbone interact. energy: -0.063 local terms energy: -712.401422 where: bonds (distance) C4'-P energy: -140.564 bonds (distance) P-C4' energy: -126.462 flat angles C4'-P-C4' energy: -152.783 flat angles P-C4'-P energy: -102.930 tors. eta vs tors. theta energy: -189.662 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2190.598002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.598002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.051089 (E_RNA) where: Base-Base interactions energy: -1574.728 where: short stacking energy: -672.156 Base-Backbone interact. energy: -2.191 local terms energy: -620.131815 where: bonds (distance) C4'-P energy: -93.545 bonds (distance) P-C4' energy: -95.042 flat angles C4'-P-C4' energy: -139.689 flat angles P-C4'-P energy: -97.663 tors. eta vs tors. theta energy: -194.194 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1982.829897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.829897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.044885 (E_RNA) where: Base-Base interactions energy: -1405.173 where: short stacking energy: -580.689 Base-Backbone interact. energy: 3.053 local terms energy: -592.925062 where: bonds (distance) C4'-P energy: -101.030 bonds (distance) P-C4' energy: -116.630 flat angles C4'-P-C4' energy: -118.158 flat angles P-C4'-P energy: -82.672 tors. eta vs tors. theta energy: -174.435 Dist. restrs. and SS energy: 12.215 (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: 89 Temperature: 0.900000 Total energy: -2797.624689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.624689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.985831 (E_RNA) where: Base-Base interactions energy: -1950.715 where: short stacking energy: -857.511 Base-Backbone interact. energy: -1.741 local terms energy: -850.529871 where: bonds (distance) C4'-P energy: -144.597 bonds (distance) P-C4' energy: -156.696 flat angles C4'-P-C4' energy: -182.151 flat angles P-C4'-P energy: -122.171 tors. eta vs tors. theta energy: -244.915 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: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2738.384505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.384505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.097791 (E_RNA) where: Base-Base interactions energy: -1923.035 where: short stacking energy: -835.271 Base-Backbone interact. energy: -0.699 local terms energy: -816.363405 where: bonds (distance) C4'-P energy: -137.748 bonds (distance) P-C4' energy: -140.506 flat angles C4'-P-C4' energy: -169.103 flat angles P-C4'-P energy: -118.940 tors. eta vs tors. theta energy: -250.067 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2666.986806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.986806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.606167 (E_RNA) where: Base-Base interactions energy: -1870.446 where: short stacking energy: -797.645 Base-Backbone interact. energy: -0.117 local terms energy: -801.043058 where: bonds (distance) C4'-P energy: -136.309 bonds (distance) P-C4' energy: -139.320 flat angles C4'-P-C4' energy: -182.748 flat angles P-C4'-P energy: -105.139 tors. eta vs tors. theta energy: -237.527 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2612.516707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.516707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.124085 (E_RNA) where: Base-Base interactions energy: -1841.420 where: short stacking energy: -798.473 Base-Backbone interact. energy: -4.971 local terms energy: -768.733082 where: bonds (distance) C4'-P energy: -129.698 bonds (distance) P-C4' energy: -144.770 flat angles C4'-P-C4' energy: -158.530 flat angles P-C4'-P energy: -92.583 tors. eta vs tors. theta energy: -243.153 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2507.497280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.497280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.214696 (E_RNA) where: Base-Base interactions energy: -1792.281 where: short stacking energy: -742.739 Base-Backbone interact. energy: -3.570 local terms energy: -716.363884 where: bonds (distance) C4'-P energy: -141.879 bonds (distance) P-C4' energy: -122.387 flat angles C4'-P-C4' energy: -156.165 flat angles P-C4'-P energy: -89.275 tors. eta vs tors. theta energy: -206.658 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2525.328732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.328732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.041685 (E_RNA) where: Base-Base interactions energy: -1807.100 where: short stacking energy: -751.757 Base-Backbone interact. energy: -3.141 local terms energy: -720.801184 where: bonds (distance) C4'-P energy: -115.586 bonds (distance) P-C4' energy: -126.556 flat angles C4'-P-C4' energy: -157.592 flat angles P-C4'-P energy: -87.619 tors. eta vs tors. theta energy: -233.448 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2421.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.077748 (E_RNA) where: Base-Base interactions energy: -1710.228 where: short stacking energy: -736.461 Base-Backbone interact. energy: -1.789 local terms energy: -715.061223 where: bonds (distance) C4'-P energy: -115.811 bonds (distance) P-C4' energy: -147.603 flat angles C4'-P-C4' energy: -141.588 flat angles P-C4'-P energy: -92.907 tors. eta vs tors. theta energy: -217.152 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2281.777421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.777421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.474185 (E_RNA) where: Base-Base interactions energy: -1594.188 where: short stacking energy: -685.020 Base-Backbone interact. energy: -2.474 local terms energy: -688.811855 where: bonds (distance) C4'-P energy: -136.353 bonds (distance) P-C4' energy: -114.145 flat angles C4'-P-C4' energy: -126.955 flat angles P-C4'-P energy: -105.849 tors. eta vs tors. theta energy: -205.510 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: 89 Temperature: 1.300000 Total energy: -2168.039362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.039362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.438637 (E_RNA) where: Base-Base interactions energy: -1559.159 where: short stacking energy: -622.371 Base-Backbone interact. energy: -0.580 local terms energy: -613.699304 where: bonds (distance) C4'-P energy: -107.020 bonds (distance) P-C4' energy: -117.547 flat angles C4'-P-C4' energy: -133.288 flat angles P-C4'-P energy: -73.717 tors. eta vs tors. theta energy: -182.128 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: 89 Temperature: 1.350000 Total energy: -2005.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.722404 (E_RNA) where: Base-Base interactions energy: -1436.878 where: short stacking energy: -570.517 Base-Backbone interact. energy: -2.365 local terms energy: -577.479776 where: bonds (distance) C4'-P energy: -103.807 bonds (distance) P-C4' energy: -104.498 flat angles C4'-P-C4' energy: -132.102 flat angles P-C4'-P energy: -75.316 tors. eta vs tors. theta energy: -161.757 Dist. restrs. and SS energy: 11.428 (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: 90 Temperature: 0.900000 Total energy: -2796.390793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.390793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.360044 (E_RNA) where: Base-Base interactions energy: -1982.489 where: short stacking energy: -872.015 Base-Backbone interact. energy: -4.948 local terms energy: -814.923189 where: bonds (distance) C4'-P energy: -145.429 bonds (distance) P-C4' energy: -133.221 flat angles C4'-P-C4' energy: -178.731 flat angles P-C4'-P energy: -97.783 tors. eta vs tors. theta energy: -259.759 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2753.675901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.675901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.499059 (E_RNA) where: Base-Base interactions energy: -1919.124 where: short stacking energy: -815.563 Base-Backbone interact. energy: -1.392 local terms energy: -835.983010 where: bonds (distance) C4'-P energy: -141.209 bonds (distance) P-C4' energy: -150.347 flat angles C4'-P-C4' energy: -167.737 flat angles P-C4'-P energy: -117.063 tors. eta vs tors. theta energy: -259.628 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2671.942855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.942855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.618391 (E_RNA) where: Base-Base interactions energy: -1859.821 where: short stacking energy: -819.423 Base-Backbone interact. energy: -1.396 local terms energy: -814.401198 where: bonds (distance) C4'-P energy: -154.435 bonds (distance) P-C4' energy: -149.174 flat angles C4'-P-C4' energy: -162.835 flat angles P-C4'-P energy: -102.069 tors. eta vs tors. theta energy: -245.887 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2577.506686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.506686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.107938 (E_RNA) where: Base-Base interactions energy: -1798.809 where: short stacking energy: -766.769 Base-Backbone interact. energy: -4.542 local terms energy: -776.756249 where: bonds (distance) C4'-P energy: -116.736 bonds (distance) P-C4' energy: -145.262 flat angles C4'-P-C4' energy: -159.671 flat angles P-C4'-P energy: -111.633 tors. eta vs tors. theta energy: -243.455 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2509.563756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.563756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.539465 (E_RNA) where: Base-Base interactions energy: -1754.596 where: short stacking energy: -759.531 Base-Backbone interact. energy: -2.085 local terms energy: -758.859132 where: bonds (distance) C4'-P energy: -140.083 bonds (distance) P-C4' energy: -141.233 flat angles C4'-P-C4' energy: -155.135 flat angles P-C4'-P energy: -103.409 tors. eta vs tors. theta energy: -218.999 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2431.938092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.938092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.532376 (E_RNA) where: Base-Base interactions energy: -1730.076 where: short stacking energy: -746.318 Base-Backbone interact. energy: -2.655 local terms energy: -706.802226 where: bonds (distance) C4'-P energy: -122.075 bonds (distance) P-C4' energy: -128.684 flat angles C4'-P-C4' energy: -150.430 flat angles P-C4'-P energy: -83.524 tors. eta vs tors. theta energy: -222.089 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2392.620541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.620541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.501690 (E_RNA) where: Base-Base interactions energy: -1706.810 where: short stacking energy: -715.656 Base-Backbone interact. energy: -0.638 local terms energy: -694.054205 where: bonds (distance) C4'-P energy: -114.269 bonds (distance) P-C4' energy: -101.900 flat angles C4'-P-C4' energy: -153.972 flat angles P-C4'-P energy: -102.275 tors. eta vs tors. theta energy: -221.638 Dist. restrs. and SS energy: 8.881 (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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2262.959038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.959038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.420181 (E_RNA) where: Base-Base interactions energy: -1647.522 where: short stacking energy: -695.135 Base-Backbone interact. energy: -3.567 local terms energy: -615.330613 where: bonds (distance) C4'-P energy: -106.512 bonds (distance) P-C4' energy: -96.351 flat angles C4'-P-C4' energy: -140.847 flat angles P-C4'-P energy: -78.212 tors. eta vs tors. theta energy: -193.407 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: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2198.413566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.413566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.745501 (E_RNA) where: Base-Base interactions energy: -1569.476 where: short stacking energy: -627.747 Base-Backbone interact. energy: -1.667 local terms energy: -631.603313 where: bonds (distance) C4'-P energy: -106.713 bonds (distance) P-C4' energy: -111.419 flat angles C4'-P-C4' energy: -136.504 flat angles P-C4'-P energy: -93.300 tors. eta vs tors. theta energy: -183.667 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -2038.014351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.014351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.894177 (E_RNA) where: Base-Base interactions energy: -1434.676 where: short stacking energy: -607.885 Base-Backbone interact. energy: -2.396 local terms energy: -613.822108 where: bonds (distance) C4'-P energy: -111.813 bonds (distance) P-C4' energy: -108.543 flat angles C4'-P-C4' energy: -135.042 flat angles P-C4'-P energy: -78.925 tors. eta vs tors. theta energy: -179.499 Dist. restrs. and SS energy: 12.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2799.142103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.142103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.082344 (E_RNA) where: Base-Base interactions energy: -1955.230 where: short stacking energy: -853.748 Base-Backbone interact. energy: -2.840 local terms energy: -846.012560 where: bonds (distance) C4'-P energy: -140.102 bonds (distance) P-C4' energy: -151.410 flat angles C4'-P-C4' energy: -178.144 flat angles P-C4'-P energy: -123.715 tors. eta vs tors. theta energy: -252.641 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2772.699698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.699698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.317378 (E_RNA) where: Base-Base interactions energy: -1933.025 where: short stacking energy: -816.660 Base-Backbone interact. energy: -1.603 local terms energy: -840.689205 where: bonds (distance) C4'-P energy: -153.818 bonds (distance) P-C4' energy: -153.427 flat angles C4'-P-C4' energy: -175.183 flat angles P-C4'-P energy: -110.622 tors. eta vs tors. theta energy: -247.639 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2632.487406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.487406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.457384 (E_RNA) where: Base-Base interactions energy: -1839.594 where: short stacking energy: -789.921 Base-Backbone interact. energy: -1.778 local terms energy: -794.085165 where: bonds (distance) C4'-P energy: -147.450 bonds (distance) P-C4' energy: -152.491 flat angles C4'-P-C4' energy: -165.116 flat angles P-C4'-P energy: -98.614 tors. eta vs tors. theta energy: -230.415 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2612.375907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.375907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.676547 (E_RNA) where: Base-Base interactions energy: -1813.090 where: short stacking energy: -761.175 Base-Backbone interact. energy: -1.048 local terms energy: -799.538299 where: bonds (distance) C4'-P energy: -144.025 bonds (distance) P-C4' energy: -151.046 flat angles C4'-P-C4' energy: -165.193 flat angles P-C4'-P energy: -112.534 tors. eta vs tors. theta energy: -226.740 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2537.092670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.092670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.306189 (E_RNA) where: Base-Base interactions energy: -1803.719 where: short stacking energy: -756.796 Base-Backbone interact. energy: -1.368 local terms energy: -738.219086 where: bonds (distance) C4'-P energy: -131.442 bonds (distance) P-C4' energy: -131.710 flat angles C4'-P-C4' energy: -150.737 flat angles P-C4'-P energy: -104.658 tors. eta vs tors. theta energy: -219.673 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2480.635120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.635120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.992706 (E_RNA) where: Base-Base interactions energy: -1751.016 where: short stacking energy: -747.120 Base-Backbone interact. energy: 0.393 local terms energy: -737.369876 where: bonds (distance) C4'-P energy: -130.392 bonds (distance) P-C4' energy: -132.767 flat angles C4'-P-C4' energy: -154.199 flat angles P-C4'-P energy: -106.691 tors. eta vs tors. theta energy: -213.320 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2408.093848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.093848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.381227 (E_RNA) where: Base-Base interactions energy: -1725.570 where: short stacking energy: -747.502 Base-Backbone interact. energy: -3.837 local terms energy: -685.973518 where: bonds (distance) C4'-P energy: -125.545 bonds (distance) P-C4' energy: -107.673 flat angles C4'-P-C4' energy: -141.930 flat angles P-C4'-P energy: -89.823 tors. eta vs tors. theta energy: -221.003 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2277.242943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.242943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.392529 (E_RNA) where: Base-Base interactions energy: -1606.840 where: short stacking energy: -653.163 Base-Backbone interact. energy: -1.097 local terms energy: -674.454830 where: bonds (distance) C4'-P energy: -130.086 bonds (distance) P-C4' energy: -110.531 flat angles C4'-P-C4' energy: -145.335 flat angles P-C4'-P energy: -102.957 tors. eta vs tors. theta energy: -185.545 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2211.984483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.984483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.349212 (E_RNA) where: Base-Base interactions energy: -1556.785 where: short stacking energy: -612.653 Base-Backbone interact. energy: -2.589 local terms energy: -658.975266 where: bonds (distance) C4'-P energy: -118.655 bonds (distance) P-C4' energy: -101.857 flat angles C4'-P-C4' energy: -143.890 flat angles P-C4'-P energy: -103.169 tors. eta vs tors. theta energy: -191.404 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -2041.346465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.346465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.775168 (E_RNA) where: Base-Base interactions energy: -1441.418 where: short stacking energy: -573.846 Base-Backbone interact. energy: 0.678 local terms energy: -611.035272 where: bonds (distance) C4'-P energy: -111.915 bonds (distance) P-C4' energy: -121.485 flat angles C4'-P-C4' energy: -119.056 flat angles P-C4'-P energy: -89.502 tors. eta vs tors. theta energy: -169.078 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2783.361738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.361738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.261944 (E_RNA) where: Base-Base interactions energy: -1955.103 where: short stacking energy: -848.337 Base-Backbone interact. energy: -1.590 local terms energy: -831.568570 where: bonds (distance) C4'-P energy: -138.180 bonds (distance) P-C4' energy: -142.566 flat angles C4'-P-C4' energy: -174.813 flat angles P-C4'-P energy: -117.990 tors. eta vs tors. theta energy: -258.019 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2771.956115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.956115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.685188 (E_RNA) where: Base-Base interactions energy: -1966.571 where: short stacking energy: -832.799 Base-Backbone interact. energy: -0.650 local terms energy: -806.464348 where: bonds (distance) C4'-P energy: -132.649 bonds (distance) P-C4' energy: -149.353 flat angles C4'-P-C4' energy: -155.561 flat angles P-C4'-P energy: -115.480 tors. eta vs tors. theta energy: -253.421 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2656.688401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.535768 (E_RNA) where: Base-Base interactions energy: -1862.279 where: short stacking energy: -802.972 Base-Backbone interact. energy: -1.873 local terms energy: -796.383120 where: bonds (distance) C4'-P energy: -117.553 bonds (distance) P-C4' energy: -153.894 flat angles C4'-P-C4' energy: -162.325 flat angles P-C4'-P energy: -120.288 tors. eta vs tors. theta energy: -242.323 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: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2580.650667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.650667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.406590 (E_RNA) where: Base-Base interactions energy: -1787.422 where: short stacking energy: -761.461 Base-Backbone interact. energy: -1.330 local terms energy: -795.654673 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -153.003 flat angles C4'-P-C4' energy: -165.062 flat angles P-C4'-P energy: -98.355 tors. eta vs tors. theta energy: -237.077 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2521.749538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.749538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.546406 (E_RNA) where: Base-Base interactions energy: -1788.796 where: short stacking energy: -766.526 Base-Backbone interact. energy: -1.591 local terms energy: -734.158783 where: bonds (distance) C4'-P energy: -119.988 bonds (distance) P-C4' energy: -118.236 flat angles C4'-P-C4' energy: -164.725 flat angles P-C4'-P energy: -100.237 tors. eta vs tors. theta energy: -230.973 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2497.178657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.178657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.734252 (E_RNA) where: Base-Base interactions energy: -1774.937 where: short stacking energy: -758.175 Base-Backbone interact. energy: -1.193 local terms energy: -729.603963 where: bonds (distance) C4'-P energy: -114.899 bonds (distance) P-C4' energy: -121.960 flat angles C4'-P-C4' energy: -163.194 flat angles P-C4'-P energy: -106.915 tors. eta vs tors. theta energy: -222.636 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2428.608028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.608028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.192273 (E_RNA) where: Base-Base interactions energy: -1752.365 where: short stacking energy: -716.279 Base-Backbone interact. energy: 7.054 local terms energy: -688.881546 where: bonds (distance) C4'-P energy: -109.848 bonds (distance) P-C4' energy: -124.241 flat angles C4'-P-C4' energy: -146.623 flat angles P-C4'-P energy: -101.449 tors. eta vs tors. theta energy: -206.721 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2244.872050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.872050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.492850 (E_RNA) where: Base-Base interactions energy: -1590.512 where: short stacking energy: -652.317 Base-Backbone interact. energy: -2.448 local terms energy: -655.532721 where: bonds (distance) C4'-P energy: -111.902 bonds (distance) P-C4' energy: -107.542 flat angles C4'-P-C4' energy: -160.316 flat angles P-C4'-P energy: -84.901 tors. eta vs tors. theta energy: -190.871 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2171.493157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.493157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.095311 (E_RNA) where: Base-Base interactions energy: -1550.605 where: short stacking energy: -639.985 Base-Backbone interact. energy: -0.532 local terms energy: -631.957923 where: bonds (distance) C4'-P energy: -116.813 bonds (distance) P-C4' energy: -109.640 flat angles C4'-P-C4' energy: -146.769 flat angles P-C4'-P energy: -72.979 tors. eta vs tors. theta energy: -185.758 Dist. restrs. and SS energy: 11.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -2020.830224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.830224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.798732 (E_RNA) where: Base-Base interactions energy: -1442.880 where: short stacking energy: -589.919 Base-Backbone interact. energy: 1.748 local terms energy: -589.666566 where: bonds (distance) C4'-P energy: -96.719 bonds (distance) P-C4' energy: -117.703 flat angles C4'-P-C4' energy: -129.607 flat angles P-C4'-P energy: -77.203 tors. eta vs tors. theta energy: -168.434 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2790.251340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.251340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.225456 (E_RNA) where: Base-Base interactions energy: -1935.656 where: short stacking energy: -830.387 Base-Backbone interact. energy: -3.919 local terms energy: -856.650460 where: bonds (distance) C4'-P energy: -153.211 bonds (distance) P-C4' energy: -154.361 flat angles C4'-P-C4' energy: -168.190 flat angles P-C4'-P energy: -127.291 tors. eta vs tors. theta energy: -253.597 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2774.324812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.324812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.995523 (E_RNA) where: Base-Base interactions energy: -1966.237 where: short stacking energy: -845.330 Base-Backbone interact. energy: -1.869 local terms energy: -811.889201 where: bonds (distance) C4'-P energy: -142.982 bonds (distance) P-C4' energy: -136.785 flat angles C4'-P-C4' energy: -173.392 flat angles P-C4'-P energy: -106.748 tors. eta vs tors. theta energy: -251.982 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2621.913511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.913511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.815710 (E_RNA) where: Base-Base interactions energy: -1847.633 where: short stacking energy: -782.819 Base-Backbone interact. energy: -1.659 local terms energy: -775.523440 where: bonds (distance) C4'-P energy: -128.879 bonds (distance) P-C4' energy: -131.187 flat angles C4'-P-C4' energy: -163.863 flat angles P-C4'-P energy: -113.119 tors. eta vs tors. theta energy: -238.475 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2654.883311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.883311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.660878 (E_RNA) where: Base-Base interactions energy: -1891.171 where: short stacking energy: -798.226 Base-Backbone interact. energy: -0.580 local terms energy: -764.909979 where: bonds (distance) C4'-P energy: -131.736 bonds (distance) P-C4' energy: -114.253 flat angles C4'-P-C4' energy: -170.454 flat angles P-C4'-P energy: -101.763 tors. eta vs tors. theta energy: -246.704 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2515.032139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.032139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.935664 (E_RNA) where: Base-Base interactions energy: -1760.790 where: short stacking energy: -759.992 Base-Backbone interact. energy: -0.716 local terms energy: -756.429096 where: bonds (distance) C4'-P energy: -126.888 bonds (distance) P-C4' energy: -139.197 flat angles C4'-P-C4' energy: -161.308 flat angles P-C4'-P energy: -108.242 tors. eta vs tors. theta energy: -220.794 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2488.774043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.774043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.264647 (E_RNA) where: Base-Base interactions energy: -1776.650 where: short stacking energy: -760.082 Base-Backbone interact. energy: -1.832 local terms energy: -716.782733 where: bonds (distance) C4'-P energy: -110.616 bonds (distance) P-C4' energy: -117.113 flat angles C4'-P-C4' energy: -165.343 flat angles P-C4'-P energy: -97.450 tors. eta vs tors. theta energy: -226.262 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2361.390233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.390233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.879206 (E_RNA) where: Base-Base interactions energy: -1670.511 where: short stacking energy: -699.029 Base-Backbone interact. energy: -1.471 local terms energy: -700.897953 where: bonds (distance) C4'-P energy: -122.810 bonds (distance) P-C4' energy: -120.372 flat angles C4'-P-C4' energy: -156.814 flat angles P-C4'-P energy: -93.935 tors. eta vs tors. theta energy: -206.966 Dist. restrs. and SS energy: 11.489 (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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2219.645302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.645302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.959039 (E_RNA) where: Base-Base interactions energy: -1555.969 where: short stacking energy: -646.957 Base-Backbone interact. energy: -3.938 local terms energy: -664.052603 where: bonds (distance) C4'-P energy: -117.933 bonds (distance) P-C4' energy: -125.493 flat angles C4'-P-C4' energy: -147.551 flat angles P-C4'-P energy: -77.881 tors. eta vs tors. theta energy: -195.195 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2155.298505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.068213 (E_RNA) where: Base-Base interactions energy: -1546.912 where: short stacking energy: -620.428 Base-Backbone interact. energy: 0.756 local terms energy: -612.912113 where: bonds (distance) C4'-P energy: -121.752 bonds (distance) P-C4' energy: -107.836 flat angles C4'-P-C4' energy: -134.313 flat angles P-C4'-P energy: -74.927 tors. eta vs tors. theta energy: -174.084 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: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -2062.603469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.603469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.119082 (E_RNA) where: Base-Base interactions energy: -1478.305 where: short stacking energy: -646.002 Base-Backbone interact. energy: -3.622 local terms energy: -595.192675 where: bonds (distance) C4'-P energy: -94.044 bonds (distance) P-C4' energy: -125.338 flat angles C4'-P-C4' energy: -141.368 flat angles P-C4'-P energy: -70.255 tors. eta vs tors. theta energy: -164.187 Dist. restrs. and SS energy: 14.516 (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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2817.159860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.159860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.555205 (E_RNA) where: Base-Base interactions energy: -1959.250 where: short stacking energy: -872.379 Base-Backbone interact. energy: -0.902 local terms energy: -859.403771 where: bonds (distance) C4'-P energy: -153.594 bonds (distance) P-C4' energy: -148.282 flat angles C4'-P-C4' energy: -174.146 flat angles P-C4'-P energy: -119.399 tors. eta vs tors. theta energy: -263.983 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2757.127973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.127973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.560760 (E_RNA) where: Base-Base interactions energy: -1934.379 where: short stacking energy: -835.778 Base-Backbone interact. energy: -2.411 local terms energy: -826.770246 where: bonds (distance) C4'-P energy: -131.195 bonds (distance) P-C4' energy: -150.660 flat angles C4'-P-C4' energy: -167.945 flat angles P-C4'-P energy: -124.549 tors. eta vs tors. theta energy: -252.421 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2734.647235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.647235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.525437 (E_RNA) where: Base-Base interactions energy: -1917.572 where: short stacking energy: -808.258 Base-Backbone interact. energy: -0.808 local terms energy: -818.146015 where: bonds (distance) C4'-P energy: -146.652 bonds (distance) P-C4' energy: -137.497 flat angles C4'-P-C4' energy: -159.966 flat angles P-C4'-P energy: -131.174 tors. eta vs tors. theta energy: -242.857 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: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2619.360956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.360956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.527160 (E_RNA) where: Base-Base interactions energy: -1848.679 where: short stacking energy: -792.712 Base-Backbone interact. energy: 0.349 local terms energy: -774.197229 where: bonds (distance) C4'-P energy: -126.314 bonds (distance) P-C4' energy: -142.811 flat angles C4'-P-C4' energy: -157.444 flat angles P-C4'-P energy: -112.484 tors. eta vs tors. theta energy: -235.144 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2569.548281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.548281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.443342 (E_RNA) where: Base-Base interactions energy: -1813.400 where: short stacking energy: -757.355 Base-Backbone interact. energy: -0.741 local terms energy: -762.302518 where: bonds (distance) C4'-P energy: -120.725 bonds (distance) P-C4' energy: -143.317 flat angles C4'-P-C4' energy: -157.549 flat angles P-C4'-P energy: -100.185 tors. eta vs tors. theta energy: -240.526 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2471.593286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.593286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.566631 (E_RNA) where: Base-Base interactions energy: -1737.189 where: short stacking energy: -741.414 Base-Backbone interact. energy: -2.872 local terms energy: -733.505669 where: bonds (distance) C4'-P energy: -120.192 bonds (distance) P-C4' energy: -125.930 flat angles C4'-P-C4' energy: -146.907 flat angles P-C4'-P energy: -117.054 tors. eta vs tors. theta energy: -223.423 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2362.853161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.853161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.015997 (E_RNA) where: Base-Base interactions energy: -1650.117 where: short stacking energy: -699.769 Base-Backbone interact. energy: 0.093 local terms energy: -717.992244 where: bonds (distance) C4'-P energy: -128.738 bonds (distance) P-C4' energy: -123.990 flat angles C4'-P-C4' energy: -150.300 flat angles P-C4'-P energy: -92.509 tors. eta vs tors. theta energy: -222.456 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2362.370103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.370103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.761213 (E_RNA) where: Base-Base interactions energy: -1662.724 where: short stacking energy: -693.378 Base-Backbone interact. energy: -2.286 local terms energy: -703.751501 where: bonds (distance) C4'-P energy: -124.817 bonds (distance) P-C4' energy: -126.297 flat angles C4'-P-C4' energy: -150.342 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -216.182 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2181.461914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.461914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.440124 (E_RNA) where: Base-Base interactions energy: -1551.289 where: short stacking energy: -631.336 Base-Backbone interact. energy: -2.194 local terms energy: -633.957741 where: bonds (distance) C4'-P energy: -122.303 bonds (distance) P-C4' energy: -110.276 flat angles C4'-P-C4' energy: -139.344 flat angles P-C4'-P energy: -75.815 tors. eta vs tors. theta energy: -186.219 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: 94 Temperature: 1.350000 Total energy: -2081.977837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.977837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.084030 (E_RNA) where: Base-Base interactions energy: -1482.942 where: short stacking energy: -617.366 Base-Backbone interact. energy: -1.036 local terms energy: -606.106051 where: bonds (distance) C4'-P energy: -119.249 bonds (distance) P-C4' energy: -90.164 flat angles C4'-P-C4' energy: -145.739 flat angles P-C4'-P energy: -85.400 tors. eta vs tors. theta energy: -165.555 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2798.949748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.949748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.031026 (E_RNA) where: Base-Base interactions energy: -1955.000 where: short stacking energy: -848.091 Base-Backbone interact. energy: -2.408 local terms energy: -843.622688 where: bonds (distance) C4'-P energy: -138.728 bonds (distance) P-C4' energy: -155.848 flat angles C4'-P-C4' energy: -172.968 flat angles P-C4'-P energy: -119.180 tors. eta vs tors. theta energy: -256.899 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2779.161286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.161286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.864734 (E_RNA) where: Base-Base interactions energy: -1939.466 where: short stacking energy: -854.077 Base-Backbone interact. energy: 0.338 local terms energy: -846.736811 where: bonds (distance) C4'-P energy: -147.179 bonds (distance) P-C4' energy: -144.689 flat angles C4'-P-C4' energy: -175.571 flat angles P-C4'-P energy: -115.698 tors. eta vs tors. theta energy: -263.600 Dist. restrs. and SS energy: 6.703 (S_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: 95 Temperature: 1.000000 Total energy: -2674.157314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.157314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.267514 (E_RNA) where: Base-Base interactions energy: -1891.376 where: short stacking energy: -814.151 Base-Backbone interact. energy: -2.094 local terms energy: -782.798038 where: bonds (distance) C4'-P energy: -129.142 bonds (distance) P-C4' energy: -148.662 flat angles C4'-P-C4' energy: -162.414 flat angles P-C4'-P energy: -102.239 tors. eta vs tors. theta energy: -240.341 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2617.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.094555 (E_RNA) where: Base-Base interactions energy: -1852.900 where: short stacking energy: -772.681 Base-Backbone interact. energy: -1.968 local terms energy: -766.225965 where: bonds (distance) C4'-P energy: -136.598 bonds (distance) P-C4' energy: -131.536 flat angles C4'-P-C4' energy: -163.524 flat angles P-C4'-P energy: -100.112 tors. eta vs tors. theta energy: -234.456 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: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2569.295848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.295848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.635191 (E_RNA) where: Base-Base interactions energy: -1834.213 where: short stacking energy: -767.194 Base-Backbone interact. energy: 0.926 local terms energy: -742.348820 where: bonds (distance) C4'-P energy: -136.161 bonds (distance) P-C4' energy: -128.982 flat angles C4'-P-C4' energy: -167.200 flat angles P-C4'-P energy: -84.662 tors. eta vs tors. theta energy: -225.344 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2511.942376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.942376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.682349 (E_RNA) where: Base-Base interactions energy: -1741.970 where: short stacking energy: -738.880 Base-Backbone interact. energy: -0.694 local terms energy: -772.018783 where: bonds (distance) C4'-P energy: -129.069 bonds (distance) P-C4' energy: -158.623 flat angles C4'-P-C4' energy: -145.707 flat angles P-C4'-P energy: -113.236 tors. eta vs tors. theta energy: -225.384 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2310.080632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.080632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.671173 (E_RNA) where: Base-Base interactions energy: -1648.099 where: short stacking energy: -689.735 Base-Backbone interact. energy: -3.184 local terms energy: -661.388169 where: bonds (distance) C4'-P energy: -109.355 bonds (distance) P-C4' energy: -116.530 flat angles C4'-P-C4' energy: -151.037 flat angles P-C4'-P energy: -78.087 tors. eta vs tors. theta energy: -206.378 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2325.579373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.579373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.623375 (E_RNA) where: Base-Base interactions energy: -1610.299 where: short stacking energy: -676.967 Base-Backbone interact. energy: -2.025 local terms energy: -722.299972 where: bonds (distance) C4'-P energy: -130.911 bonds (distance) P-C4' energy: -144.342 flat angles C4'-P-C4' energy: -140.885 flat angles P-C4'-P energy: -92.629 tors. eta vs tors. theta energy: -213.532 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2205.887945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.887945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.762152 (E_RNA) where: Base-Base interactions energy: -1582.984 where: short stacking energy: -644.917 Base-Backbone interact. energy: -0.856 local terms energy: -628.922678 where: bonds (distance) C4'-P energy: -109.229 bonds (distance) P-C4' energy: -117.950 flat angles C4'-P-C4' energy: -128.290 flat angles P-C4'-P energy: -79.118 tors. eta vs tors. theta energy: -194.336 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -2059.418110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.418110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.594589 (E_RNA) where: Base-Base interactions energy: -1477.862 where: short stacking energy: -596.791 Base-Backbone interact. energy: -0.942 local terms energy: -589.790776 where: bonds (distance) C4'-P energy: -97.790 bonds (distance) P-C4' energy: -106.005 flat angles C4'-P-C4' energy: -144.997 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -158.075 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2804.915936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.915936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.482960 (E_RNA) where: Base-Base interactions energy: -1956.267 where: short stacking energy: -848.288 Base-Backbone interact. energy: -0.720 local terms energy: -850.495649 where: bonds (distance) C4'-P energy: -144.822 bonds (distance) P-C4' energy: -154.667 flat angles C4'-P-C4' energy: -178.112 flat angles P-C4'-P energy: -124.679 tors. eta vs tors. theta energy: -248.216 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2758.164445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.164445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.460337 (E_RNA) where: Base-Base interactions energy: -1924.507 where: short stacking energy: -810.883 Base-Backbone interact. energy: -3.821 local terms energy: -833.132287 where: bonds (distance) C4'-P energy: -142.474 bonds (distance) P-C4' energy: -159.344 flat angles C4'-P-C4' energy: -175.520 flat angles P-C4'-P energy: -104.543 tors. eta vs tors. theta energy: -251.252 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: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2705.041891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.041891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.057212 (E_RNA) where: Base-Base interactions energy: -1900.898 where: short stacking energy: -803.224 Base-Backbone interact. energy: -1.293 local terms energy: -804.866425 where: bonds (distance) C4'-P energy: -145.158 bonds (distance) P-C4' energy: -137.391 flat angles C4'-P-C4' energy: -163.725 flat angles P-C4'-P energy: -111.783 tors. eta vs tors. theta energy: -246.810 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2622.471724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.471724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.182869 (E_RNA) where: Base-Base interactions energy: -1847.979 where: short stacking energy: -775.479 Base-Backbone interact. energy: 0.485 local terms energy: -777.687986 where: bonds (distance) C4'-P energy: -139.105 bonds (distance) P-C4' energy: -122.780 flat angles C4'-P-C4' energy: -165.182 flat angles P-C4'-P energy: -112.842 tors. eta vs tors. theta energy: -237.779 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2566.705198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.705198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.567880 (E_RNA) where: Base-Base interactions energy: -1820.594 where: short stacking energy: -774.410 Base-Backbone interact. energy: -1.113 local terms energy: -750.860877 where: bonds (distance) C4'-P energy: -126.945 bonds (distance) P-C4' energy: -141.736 flat angles C4'-P-C4' energy: -154.634 flat angles P-C4'-P energy: -102.183 tors. eta vs tors. theta energy: -225.364 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2480.134120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.134120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.820814 (E_RNA) where: Base-Base interactions energy: -1715.343 where: short stacking energy: -703.716 Base-Backbone interact. energy: -2.893 local terms energy: -766.585420 where: bonds (distance) C4'-P energy: -137.610 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -163.925 flat angles P-C4'-P energy: -103.719 tors. eta vs tors. theta energy: -220.441 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2410.323345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.323345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.201105 (E_RNA) where: Base-Base interactions energy: -1727.075 where: short stacking energy: -720.218 Base-Backbone interact. energy: 3.135 local terms energy: -691.260865 where: bonds (distance) C4'-P energy: -114.424 bonds (distance) P-C4' energy: -122.920 flat angles C4'-P-C4' energy: -142.530 flat angles P-C4'-P energy: -90.545 tors. eta vs tors. theta energy: -220.842 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: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2247.527314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.527314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.348514 (E_RNA) where: Base-Base interactions energy: -1574.455 where: short stacking energy: -654.088 Base-Backbone interact. energy: -0.018 local terms energy: -682.875831 where: bonds (distance) C4'-P energy: -133.331 bonds (distance) P-C4' energy: -125.671 flat angles C4'-P-C4' energy: -148.577 flat angles P-C4'-P energy: -91.435 tors. eta vs tors. theta energy: -183.862 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2160.795493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.795493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.724806 (E_RNA) where: Base-Base interactions energy: -1553.642 where: short stacking energy: -616.707 Base-Backbone interact. energy: -2.204 local terms energy: -609.879233 where: bonds (distance) C4'-P energy: -98.814 bonds (distance) P-C4' energy: -121.541 flat angles C4'-P-C4' energy: -134.710 flat angles P-C4'-P energy: -81.854 tors. eta vs tors. theta energy: -172.961 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -2035.771380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.771380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.089370 (E_RNA) where: Base-Base interactions energy: -1455.821 where: short stacking energy: -607.395 Base-Backbone interact. energy: -0.678 local terms energy: -588.590305 where: bonds (distance) C4'-P energy: -109.288 bonds (distance) P-C4' energy: -120.182 flat angles C4'-P-C4' energy: -128.016 flat angles P-C4'-P energy: -69.170 tors. eta vs tors. theta energy: -161.933 Dist. restrs. and SS energy: 9.318 (S_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: 97 Temperature: 0.900000 Total energy: -2802.393563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.393563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.066251 (E_RNA) where: Base-Base interactions energy: -1962.114 where: short stacking energy: -862.230 Base-Backbone interact. energy: -2.002 local terms energy: -840.950404 where: bonds (distance) C4'-P energy: -152.745 bonds (distance) P-C4' energy: -140.430 flat angles C4'-P-C4' energy: -171.441 flat angles P-C4'-P energy: -118.464 tors. eta vs tors. theta energy: -257.871 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2731.403341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.403341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.989297 (E_RNA) where: Base-Base interactions energy: -1918.638 where: short stacking energy: -814.272 Base-Backbone interact. energy: -3.010 local terms energy: -813.341392 where: bonds (distance) C4'-P energy: -149.853 bonds (distance) P-C4' energy: -139.634 flat angles C4'-P-C4' energy: -169.960 flat angles P-C4'-P energy: -107.405 tors. eta vs tors. theta energy: -246.490 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2699.302560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.302560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.127614 (E_RNA) where: Base-Base interactions energy: -1899.219 where: short stacking energy: -803.733 Base-Backbone interact. energy: 0.782 local terms energy: -803.691371 where: bonds (distance) C4'-P energy: -126.007 bonds (distance) P-C4' energy: -159.937 flat angles C4'-P-C4' energy: -165.328 flat angles P-C4'-P energy: -112.826 tors. eta vs tors. theta energy: -239.593 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2599.678022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.678022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.525099 (E_RNA) where: Base-Base interactions energy: -1845.850 where: short stacking energy: -781.513 Base-Backbone interact. energy: -4.493 local terms energy: -755.181663 where: bonds (distance) C4'-P energy: -124.677 bonds (distance) P-C4' energy: -134.278 flat angles C4'-P-C4' energy: -148.061 flat angles P-C4'-P energy: -107.820 tors. eta vs tors. theta energy: -240.346 Dist. restrs. and SS energy: 5.847 (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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2543.904275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.904275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.816111 (E_RNA) where: Base-Base interactions energy: -1803.132 where: short stacking energy: -771.290 Base-Backbone interact. energy: -2.316 local terms energy: -745.368752 where: bonds (distance) C4'-P energy: -117.793 bonds (distance) P-C4' energy: -146.695 flat angles C4'-P-C4' energy: -156.213 flat angles P-C4'-P energy: -95.463 tors. eta vs tors. theta energy: -229.203 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2482.595482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.595482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.610410 (E_RNA) where: Base-Base interactions energy: -1757.501 where: short stacking energy: -745.594 Base-Backbone interact. energy: 1.289 local terms energy: -729.398173 where: bonds (distance) C4'-P energy: -123.105 bonds (distance) P-C4' energy: -120.330 flat angles C4'-P-C4' energy: -162.633 flat angles P-C4'-P energy: -93.417 tors. eta vs tors. theta energy: -229.913 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2416.472065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.472065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.733362 (E_RNA) where: Base-Base interactions energy: -1711.423 where: short stacking energy: -706.988 Base-Backbone interact. energy: -2.177 local terms energy: -708.133392 where: bonds (distance) C4'-P energy: -109.882 bonds (distance) P-C4' energy: -142.778 flat angles C4'-P-C4' energy: -144.028 flat angles P-C4'-P energy: -99.894 tors. eta vs tors. theta energy: -211.551 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2217.070148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.070148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.232785 (E_RNA) where: Base-Base interactions energy: -1553.413 where: short stacking energy: -648.858 Base-Backbone interact. energy: -3.088 local terms energy: -664.732679 where: bonds (distance) C4'-P energy: -117.953 bonds (distance) P-C4' energy: -115.786 flat angles C4'-P-C4' energy: -143.132 flat angles P-C4'-P energy: -104.024 tors. eta vs tors. theta energy: -183.837 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2140.209325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.209325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.089418 (E_RNA) where: Base-Base interactions energy: -1575.236 where: short stacking energy: -632.991 Base-Backbone interact. energy: -3.943 local terms energy: -563.909984 where: bonds (distance) C4'-P energy: -101.474 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -141.287 flat angles P-C4'-P energy: -64.672 tors. eta vs tors. theta energy: -182.638 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -2065.334078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.334078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.638213 (E_RNA) where: Base-Base interactions energy: -1484.720 where: short stacking energy: -623.726 Base-Backbone interact. energy: -2.398 local terms energy: -590.519821 where: bonds (distance) C4'-P energy: -104.690 bonds (distance) P-C4' energy: -104.003 flat angles C4'-P-C4' energy: -128.985 flat angles P-C4'-P energy: -68.894 tors. eta vs tors. theta energy: -183.948 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2806.229966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.229966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.105120 (E_RNA) where: Base-Base interactions energy: -1971.541 where: short stacking energy: -873.555 Base-Backbone interact. energy: -0.790 local terms energy: -835.774896 where: bonds (distance) C4'-P energy: -149.396 bonds (distance) P-C4' energy: -148.323 flat angles C4'-P-C4' energy: -167.439 flat angles P-C4'-P energy: -123.501 tors. eta vs tors. theta energy: -247.116 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2749.593244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.593244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.242539 (E_RNA) where: Base-Base interactions energy: -1921.824 where: short stacking energy: -823.044 Base-Backbone interact. energy: -1.740 local terms energy: -827.678735 where: bonds (distance) C4'-P energy: -126.607 bonds (distance) P-C4' energy: -154.387 flat angles C4'-P-C4' energy: -173.069 flat angles P-C4'-P energy: -123.645 tors. eta vs tors. theta energy: -249.971 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2720.829915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.829915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.515609 (E_RNA) where: Base-Base interactions energy: -1894.936 where: short stacking energy: -826.846 Base-Backbone interact. energy: -2.693 local terms energy: -825.886275 where: bonds (distance) C4'-P energy: -148.560 bonds (distance) P-C4' energy: -143.002 flat angles C4'-P-C4' energy: -172.277 flat angles P-C4'-P energy: -111.812 tors. eta vs tors. theta energy: -250.235 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2607.727427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.727427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.996986 (E_RNA) where: Base-Base interactions energy: -1842.426 where: short stacking energy: -766.528 Base-Backbone interact. energy: -0.916 local terms energy: -767.654272 where: bonds (distance) C4'-P energy: -111.600 bonds (distance) P-C4' energy: -158.498 flat angles C4'-P-C4' energy: -143.439 flat angles P-C4'-P energy: -113.349 tors. eta vs tors. theta energy: -240.768 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2547.593229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.593229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.879233 (E_RNA) where: Base-Base interactions energy: -1773.035 where: short stacking energy: -759.206 Base-Backbone interact. energy: -1.572 local terms energy: -775.272248 where: bonds (distance) C4'-P energy: -131.428 bonds (distance) P-C4' energy: -140.698 flat angles C4'-P-C4' energy: -167.359 flat angles P-C4'-P energy: -103.371 tors. eta vs tors. theta energy: -232.416 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2481.536276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.536276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.104915 (E_RNA) where: Base-Base interactions energy: -1743.938 where: short stacking energy: -743.082 Base-Backbone interact. energy: -2.968 local terms energy: -741.198784 where: bonds (distance) C4'-P energy: -135.881 bonds (distance) P-C4' energy: -132.294 flat angles C4'-P-C4' energy: -146.451 flat angles P-C4'-P energy: -106.647 tors. eta vs tors. theta energy: -219.924 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2383.454359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.454359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.572871 (E_RNA) where: Base-Base interactions energy: -1699.090 where: short stacking energy: -718.869 Base-Backbone interact. energy: -0.603 local terms energy: -688.879744 where: bonds (distance) C4'-P energy: -121.620 bonds (distance) P-C4' energy: -115.811 flat angles C4'-P-C4' energy: -151.346 flat angles P-C4'-P energy: -87.432 tors. eta vs tors. theta energy: -212.671 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2263.641140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.641140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.909867 (E_RNA) where: Base-Base interactions energy: -1595.152 where: short stacking energy: -673.848 Base-Backbone interact. energy: -1.364 local terms energy: -672.393529 where: bonds (distance) C4'-P energy: -123.004 bonds (distance) P-C4' energy: -120.768 flat angles C4'-P-C4' energy: -141.624 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -192.466 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -2175.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.964461 (E_RNA) where: Base-Base interactions energy: -1563.940 where: short stacking energy: -633.174 Base-Backbone interact. energy: -2.895 local terms energy: -613.130078 where: bonds (distance) C4'-P energy: -106.469 bonds (distance) P-C4' energy: -109.130 flat angles C4'-P-C4' energy: -117.242 flat angles P-C4'-P energy: -85.425 tors. eta vs tors. theta energy: -194.865 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -2024.671937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.671937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.334333 (E_RNA) where: Base-Base interactions energy: -1448.282 where: short stacking energy: -584.150 Base-Backbone interact. energy: 0.962 local terms energy: -593.013756 where: bonds (distance) C4'-P energy: -105.986 bonds (distance) P-C4' energy: -127.130 flat angles C4'-P-C4' energy: -121.782 flat angles P-C4'-P energy: -77.646 tors. eta vs tors. theta energy: -160.470 Dist. restrs. and SS energy: 15.662 (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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2800.029992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.029992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.519523 (E_RNA) where: Base-Base interactions energy: -1974.635 where: short stacking energy: -863.920 Base-Backbone interact. energy: -3.172 local terms energy: -823.712973 where: bonds (distance) C4'-P energy: -146.950 bonds (distance) P-C4' energy: -145.470 flat angles C4'-P-C4' energy: -171.486 flat angles P-C4'-P energy: -110.102 tors. eta vs tors. theta energy: -249.705 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2794.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.757638 (E_RNA) where: Base-Base interactions energy: -1989.583 where: short stacking energy: -858.942 Base-Backbone interact. energy: -6.036 local terms energy: -801.138942 where: bonds (distance) C4'-P energy: -128.053 bonds (distance) P-C4' energy: -141.732 flat angles C4'-P-C4' energy: -162.428 flat angles P-C4'-P energy: -111.141 tors. eta vs tors. theta energy: -257.786 Dist. restrs. and SS energy: 2.021 (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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2720.631339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.631339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.627994 (E_RNA) where: Base-Base interactions energy: -1909.926 where: short stacking energy: -833.694 Base-Backbone interact. energy: -4.194 local terms energy: -809.507354 where: bonds (distance) C4'-P energy: -147.770 bonds (distance) P-C4' energy: -136.360 flat angles C4'-P-C4' energy: -165.315 flat angles P-C4'-P energy: -104.280 tors. eta vs tors. theta energy: -255.783 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2577.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.256655 (E_RNA) where: Base-Base interactions energy: -1816.621 where: short stacking energy: -772.904 Base-Backbone interact. energy: -2.700 local terms energy: -760.935266 where: bonds (distance) C4'-P energy: -132.348 bonds (distance) P-C4' energy: -143.794 flat angles C4'-P-C4' energy: -162.081 flat angles P-C4'-P energy: -103.386 tors. eta vs tors. theta energy: -219.325 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2517.173965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.173965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.010110 (E_RNA) where: Base-Base interactions energy: -1762.215 where: short stacking energy: -747.114 Base-Backbone interact. energy: -0.885 local terms energy: -757.910831 where: bonds (distance) C4'-P energy: -136.541 bonds (distance) P-C4' energy: -138.413 flat angles C4'-P-C4' energy: -146.265 flat angles P-C4'-P energy: -109.318 tors. eta vs tors. theta energy: -227.373 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2480.536920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.536920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.748772 (E_RNA) where: Base-Base interactions energy: -1739.380 where: short stacking energy: -749.712 Base-Backbone interact. energy: -1.235 local terms energy: -745.134096 where: bonds (distance) C4'-P energy: -122.441 bonds (distance) P-C4' energy: -121.522 flat angles C4'-P-C4' energy: -155.132 flat angles P-C4'-P energy: -115.702 tors. eta vs tors. theta energy: -230.338 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2394.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.917379 (E_RNA) where: Base-Base interactions energy: -1705.497 where: short stacking energy: -718.257 Base-Backbone interact. energy: 0.119 local terms energy: -695.539283 where: bonds (distance) C4'-P energy: -111.871 bonds (distance) P-C4' energy: -127.260 flat angles C4'-P-C4' energy: -147.735 flat angles P-C4'-P energy: -93.828 tors. eta vs tors. theta energy: -214.846 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2250.515294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.515294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.207972 (E_RNA) where: Base-Base interactions energy: -1585.691 where: short stacking energy: -642.073 Base-Backbone interact. energy: -1.120 local terms energy: -669.396820 where: bonds (distance) C4'-P energy: -97.012 bonds (distance) P-C4' energy: -129.738 flat angles C4'-P-C4' energy: -138.568 flat angles P-C4'-P energy: -105.196 tors. eta vs tors. theta energy: -198.883 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2216.511618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.511618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.914906 (E_RNA) where: Base-Base interactions energy: -1574.612 where: short stacking energy: -657.215 Base-Backbone interact. energy: -0.466 local terms energy: -643.837096 where: bonds (distance) C4'-P energy: -107.162 bonds (distance) P-C4' energy: -120.931 flat angles C4'-P-C4' energy: -145.295 flat angles P-C4'-P energy: -78.866 tors. eta vs tors. theta energy: -191.583 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -2065.997986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.997986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.694510 (E_RNA) where: Base-Base interactions energy: -1491.021 where: short stacking energy: -627.456 Base-Backbone interact. energy: 2.205 local terms energy: -591.878545 where: bonds (distance) C4'-P energy: -88.712 bonds (distance) P-C4' energy: -122.358 flat angles C4'-P-C4' energy: -130.918 flat angles P-C4'-P energy: -77.821 tors. eta vs tors. theta energy: -172.069 Dist. restrs. and SS energy: 14.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2834.434956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.434956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.916346 (E_RNA) where: Base-Base interactions energy: -1983.750 where: short stacking energy: -863.009 Base-Backbone interact. energy: -1.744 local terms energy: -851.422048 where: bonds (distance) C4'-P energy: -165.056 bonds (distance) P-C4' energy: -131.637 flat angles C4'-P-C4' energy: -175.512 flat angles P-C4'-P energy: -120.698 tors. eta vs tors. theta energy: -258.520 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2729.220865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.220865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.200330 (E_RNA) where: Base-Base interactions energy: -1933.793 where: short stacking energy: -832.476 Base-Backbone interact. energy: -2.791 local terms energy: -795.616334 where: bonds (distance) C4'-P energy: -142.271 bonds (distance) P-C4' energy: -130.000 flat angles C4'-P-C4' energy: -163.403 flat angles P-C4'-P energy: -103.959 tors. eta vs tors. theta energy: -255.982 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2729.578058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.578058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.437118 (E_RNA) where: Base-Base interactions energy: -1909.192 where: short stacking energy: -820.640 Base-Backbone interact. energy: -2.640 local terms energy: -820.605108 where: bonds (distance) C4'-P energy: -150.854 bonds (distance) P-C4' energy: -132.538 flat angles C4'-P-C4' energy: -171.603 flat angles P-C4'-P energy: -113.746 tors. eta vs tors. theta energy: -251.864 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2591.991033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.991033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.045045 (E_RNA) where: Base-Base interactions energy: -1810.128 where: short stacking energy: -783.319 Base-Backbone interact. energy: 0.326 local terms energy: -785.243664 where: bonds (distance) C4'-P energy: -138.364 bonds (distance) P-C4' energy: -141.921 flat angles C4'-P-C4' energy: -164.751 flat angles P-C4'-P energy: -104.367 tors. eta vs tors. theta energy: -235.840 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2541.633893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.633893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.608497 (E_RNA) where: Base-Base interactions energy: -1780.461 where: short stacking energy: -781.712 Base-Backbone interact. energy: -1.493 local terms energy: -763.654299 where: bonds (distance) C4'-P energy: -129.728 bonds (distance) P-C4' energy: -136.191 flat angles C4'-P-C4' energy: -164.160 flat angles P-C4'-P energy: -92.664 tors. eta vs tors. theta energy: -240.911 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2492.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.978571 (E_RNA) where: Base-Base interactions energy: -1790.640 where: short stacking energy: -752.375 Base-Backbone interact. energy: -0.835 local terms energy: -706.503396 where: bonds (distance) C4'-P energy: -104.742 bonds (distance) P-C4' energy: -108.011 flat angles C4'-P-C4' energy: -162.319 flat angles P-C4'-P energy: -103.514 tors. eta vs tors. theta energy: -227.918 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2375.527422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.527422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.620137 (E_RNA) where: Base-Base interactions energy: -1709.042 where: short stacking energy: -697.689 Base-Backbone interact. energy: -1.372 local terms energy: -670.206523 where: bonds (distance) C4'-P energy: -112.753 bonds (distance) P-C4' energy: -132.552 flat angles C4'-P-C4' energy: -135.872 flat angles P-C4'-P energy: -76.537 tors. eta vs tors. theta energy: -212.493 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: 100 Temperature: 1.250000 Total energy: -2222.826920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.826920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.024360 (E_RNA) where: Base-Base interactions energy: -1571.749 where: short stacking energy: -650.218 Base-Backbone interact. energy: -2.949 local terms energy: -652.325936 where: bonds (distance) C4'-P energy: -115.545 bonds (distance) P-C4' energy: -130.488 flat angles C4'-P-C4' energy: -136.448 flat angles P-C4'-P energy: -87.885 tors. eta vs tors. theta energy: -181.960 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2347.367988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.367988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.378789 (E_RNA) where: Base-Base interactions energy: -1675.911 where: short stacking energy: -714.636 Base-Backbone interact. energy: -1.806 local terms energy: -674.661357 where: bonds (distance) C4'-P energy: -110.674 bonds (distance) P-C4' energy: -115.684 flat angles C4'-P-C4' energy: -146.886 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -215.321 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: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -2142.155429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.155429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.777033 (E_RNA) where: Base-Base interactions energy: -1534.316 where: short stacking energy: -610.988 Base-Backbone interact. energy: -2.927 local terms energy: -615.533498 where: bonds (distance) C4'-P energy: -125.592 bonds (distance) P-C4' energy: -109.981 flat angles C4'-P-C4' energy: -127.539 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -170.754 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2824.828779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.828779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.805923 (E_RNA) where: Base-Base interactions energy: -1999.643 where: short stacking energy: -857.587 Base-Backbone interact. energy: -1.929 local terms energy: -825.234252 where: bonds (distance) C4'-P energy: -133.320 bonds (distance) P-C4' energy: -151.504 flat angles C4'-P-C4' energy: -171.261 flat angles P-C4'-P energy: -101.470 tors. eta vs tors. theta energy: -267.680 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2770.427703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.427703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.088114 (E_RNA) where: Base-Base interactions energy: -1939.240 where: short stacking energy: -821.432 Base-Backbone interact. energy: -0.932 local terms energy: -832.916363 where: bonds (distance) C4'-P energy: -128.323 bonds (distance) P-C4' energy: -147.901 flat angles C4'-P-C4' energy: -177.725 flat angles P-C4'-P energy: -125.016 tors. eta vs tors. theta energy: -253.951 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2679.670507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.670507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.525303 (E_RNA) where: Base-Base interactions energy: -1887.554 where: short stacking energy: -804.200 Base-Backbone interact. energy: -2.638 local terms energy: -791.332754 where: bonds (distance) C4'-P energy: -128.077 bonds (distance) P-C4' energy: -139.246 flat angles C4'-P-C4' energy: -157.231 flat angles P-C4'-P energy: -118.808 tors. eta vs tors. theta energy: -247.971 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2636.898925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.898925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.129798 (E_RNA) where: Base-Base interactions energy: -1867.542 where: short stacking energy: -815.491 Base-Backbone interact. energy: 1.056 local terms energy: -773.643201 where: bonds (distance) C4'-P energy: -125.692 bonds (distance) P-C4' energy: -143.178 flat angles C4'-P-C4' energy: -159.891 flat angles P-C4'-P energy: -106.981 tors. eta vs tors. theta energy: -237.901 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2502.056558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.056558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.637054 (E_RNA) where: Base-Base interactions energy: -1776.974 where: short stacking energy: -703.334 Base-Backbone interact. energy: -1.840 local terms energy: -726.823129 where: bonds (distance) C4'-P energy: -133.616 bonds (distance) P-C4' energy: -112.923 flat angles C4'-P-C4' energy: -165.916 flat angles P-C4'-P energy: -96.466 tors. eta vs tors. theta energy: -217.903 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2442.637139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.637139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.752387 (E_RNA) where: Base-Base interactions energy: -1721.974 where: short stacking energy: -726.940 Base-Backbone interact. energy: 0.844 local terms energy: -728.622650 where: bonds (distance) C4'-P energy: -115.535 bonds (distance) P-C4' energy: -145.864 flat angles C4'-P-C4' energy: -156.793 flat angles P-C4'-P energy: -105.056 tors. eta vs tors. theta energy: -205.375 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2445.172467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.172467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.815529 (E_RNA) where: Base-Base interactions energy: -1725.706 where: short stacking energy: -748.071 Base-Backbone interact. energy: -1.896 local terms energy: -726.213948 where: bonds (distance) C4'-P energy: -118.400 bonds (distance) P-C4' energy: -124.944 flat angles C4'-P-C4' energy: -147.061 flat angles P-C4'-P energy: -95.163 tors. eta vs tors. theta energy: -240.646 Dist. restrs. and SS energy: 8.643 (S_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: 101 Temperature: 1.250000 Total energy: -2338.729601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.729601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.757189 (E_RNA) where: Base-Base interactions energy: -1678.130 where: short stacking energy: -713.857 Base-Backbone interact. energy: -1.409 local terms energy: -664.218591 where: bonds (distance) C4'-P energy: -104.492 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -137.535 flat angles P-C4'-P energy: -84.912 tors. eta vs tors. theta energy: -212.319 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2125.961890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.961890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.599879 (E_RNA) where: Base-Base interactions energy: -1473.898 where: short stacking energy: -602.302 Base-Backbone interact. energy: -0.077 local terms energy: -665.624158 where: bonds (distance) C4'-P energy: -119.639 bonds (distance) P-C4' energy: -127.836 flat angles C4'-P-C4' energy: -151.774 flat angles P-C4'-P energy: -86.562 tors. eta vs tors. theta energy: -179.813 Dist. restrs. and SS energy: 13.638 (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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -2150.575989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.575989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.167275 (E_RNA) where: Base-Base interactions energy: -1529.593 where: short stacking energy: -646.298 Base-Backbone interact. energy: -0.951 local terms energy: -628.623377 where: bonds (distance) C4'-P energy: -116.465 bonds (distance) P-C4' energy: -117.257 flat angles C4'-P-C4' energy: -136.231 flat angles P-C4'-P energy: -78.345 tors. eta vs tors. theta energy: -180.326 Dist. restrs. and SS energy: 8.591 (S_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: 102 Temperature: 0.900000 Total energy: -2827.068154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.068154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.583342 (E_RNA) where: Base-Base interactions energy: -1992.382 where: short stacking energy: -858.286 Base-Backbone interact. energy: -1.921 local terms energy: -835.281088 where: bonds (distance) C4'-P energy: -144.773 bonds (distance) P-C4' energy: -140.776 flat angles C4'-P-C4' energy: -165.576 flat angles P-C4'-P energy: -118.834 tors. eta vs tors. theta energy: -265.322 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2789.629274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.629274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.191446 (E_RNA) where: Base-Base interactions energy: -1962.420 where: short stacking energy: -858.381 Base-Backbone interact. energy: -1.311 local terms energy: -828.460741 where: bonds (distance) C4'-P energy: -126.868 bonds (distance) P-C4' energy: -148.986 flat angles C4'-P-C4' energy: -171.720 flat angles P-C4'-P energy: -126.463 tors. eta vs tors. theta energy: -254.424 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2709.498533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.498533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.456394 (E_RNA) where: Base-Base interactions energy: -1919.576 where: short stacking energy: -800.630 Base-Backbone interact. energy: -0.697 local terms energy: -793.183378 where: bonds (distance) C4'-P energy: -142.945 bonds (distance) P-C4' energy: -147.234 flat angles C4'-P-C4' energy: -160.401 flat angles P-C4'-P energy: -108.804 tors. eta vs tors. theta energy: -233.799 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2648.578157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.578157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.045352 (E_RNA) where: Base-Base interactions energy: -1880.629 where: short stacking energy: -827.903 Base-Backbone interact. energy: -0.174 local terms energy: -770.242634 where: bonds (distance) C4'-P energy: -124.195 bonds (distance) P-C4' energy: -126.356 flat angles C4'-P-C4' energy: -173.548 flat angles P-C4'-P energy: -100.970 tors. eta vs tors. theta energy: -245.174 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2534.016135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.016135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.495073 (E_RNA) where: Base-Base interactions energy: -1779.823 where: short stacking energy: -745.606 Base-Backbone interact. energy: -2.356 local terms energy: -756.316120 where: bonds (distance) C4'-P energy: -122.803 bonds (distance) P-C4' energy: -133.238 flat angles C4'-P-C4' energy: -155.082 flat angles P-C4'-P energy: -119.633 tors. eta vs tors. theta energy: -225.561 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2457.097426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.097426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.348705 (E_RNA) where: Base-Base interactions energy: -1742.788 where: short stacking energy: -734.296 Base-Backbone interact. energy: -1.387 local terms energy: -719.173409 where: bonds (distance) C4'-P energy: -102.836 bonds (distance) P-C4' energy: -125.197 flat angles C4'-P-C4' energy: -153.916 flat angles P-C4'-P energy: -104.364 tors. eta vs tors. theta energy: -232.860 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2381.515431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.515431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.078096 (E_RNA) where: Base-Base interactions energy: -1674.229 where: short stacking energy: -686.652 Base-Backbone interact. energy: -3.591 local terms energy: -707.257818 where: bonds (distance) C4'-P energy: -133.795 bonds (distance) P-C4' energy: -126.979 flat angles C4'-P-C4' energy: -152.261 flat angles P-C4'-P energy: -96.110 tors. eta vs tors. theta energy: -198.112 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2341.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.330626 (E_RNA) where: Base-Base interactions energy: -1653.485 where: short stacking energy: -685.593 Base-Backbone interact. energy: 1.407 local terms energy: -695.251911 where: bonds (distance) C4'-P energy: -119.519 bonds (distance) P-C4' energy: -134.739 flat angles C4'-P-C4' energy: -142.974 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -207.731 Dist. restrs. and SS energy: 5.926 (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: 102 Temperature: 1.300000 Total energy: -2135.567470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.567470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.518692 (E_RNA) where: Base-Base interactions energy: -1519.152 where: short stacking energy: -609.446 Base-Backbone interact. energy: -2.039 local terms energy: -621.327009 where: bonds (distance) C4'-P energy: -125.345 bonds (distance) P-C4' energy: -105.106 flat angles C4'-P-C4' energy: -137.138 flat angles P-C4'-P energy: -81.331 tors. eta vs tors. theta energy: -172.408 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -2106.952442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.952442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.504641 (E_RNA) where: Base-Base interactions energy: -1488.087 where: short stacking energy: -628.757 Base-Backbone interact. energy: -2.798 local terms energy: -624.619340 where: bonds (distance) C4'-P energy: -118.551 bonds (distance) P-C4' energy: -116.811 flat angles C4'-P-C4' energy: -119.318 flat angles P-C4'-P energy: -83.630 tors. eta vs tors. theta energy: -186.309 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2828.622112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.622112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.809080 (E_RNA) where: Base-Base interactions energy: -1986.823 where: short stacking energy: -873.346 Base-Backbone interact. energy: -1.025 local terms energy: -846.961268 where: bonds (distance) C4'-P energy: -151.147 bonds (distance) P-C4' energy: -157.703 flat angles C4'-P-C4' energy: -172.507 flat angles P-C4'-P energy: -109.469 tors. eta vs tors. theta energy: -256.134 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2789.300050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.300050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.482638 (E_RNA) where: Base-Base interactions energy: -1980.709 where: short stacking energy: -843.607 Base-Backbone interact. energy: -5.266 local terms energy: -807.507430 where: bonds (distance) C4'-P energy: -136.416 bonds (distance) P-C4' energy: -137.539 flat angles C4'-P-C4' energy: -169.752 flat angles P-C4'-P energy: -109.777 tors. eta vs tors. theta energy: -254.023 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2692.059885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.059885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.008641 (E_RNA) where: Base-Base interactions energy: -1929.116 where: short stacking energy: -796.279 Base-Backbone interact. energy: -0.913 local terms energy: -765.979193 where: bonds (distance) C4'-P energy: -129.458 bonds (distance) P-C4' energy: -127.546 flat angles C4'-P-C4' energy: -162.893 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -243.387 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: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2629.834386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.834386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.432235 (E_RNA) where: Base-Base interactions energy: -1872.557 where: short stacking energy: -779.776 Base-Backbone interact. energy: 0.264 local terms energy: -760.139617 where: bonds (distance) C4'-P energy: -130.024 bonds (distance) P-C4' energy: -125.983 flat angles C4'-P-C4' energy: -160.417 flat angles P-C4'-P energy: -99.537 tors. eta vs tors. theta energy: -244.179 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2537.357130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.357130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.577346 (E_RNA) where: Base-Base interactions energy: -1802.834 where: short stacking energy: -755.754 Base-Backbone interact. energy: -0.712 local terms energy: -737.031841 where: bonds (distance) C4'-P energy: -123.049 bonds (distance) P-C4' energy: -131.130 flat angles C4'-P-C4' energy: -160.949 flat angles P-C4'-P energy: -109.254 tors. eta vs tors. theta energy: -212.649 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2408.452014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.452014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.246809 (E_RNA) where: Base-Base interactions energy: -1697.895 where: short stacking energy: -739.525 Base-Backbone interact. energy: -0.332 local terms energy: -713.019430 where: bonds (distance) C4'-P energy: -120.400 bonds (distance) P-C4' energy: -129.570 flat angles C4'-P-C4' energy: -156.304 flat angles P-C4'-P energy: -90.163 tors. eta vs tors. theta energy: -216.583 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2389.323426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.323426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.157597 (E_RNA) where: Base-Base interactions energy: -1692.149 where: short stacking energy: -696.145 Base-Backbone interact. energy: -1.143 local terms energy: -700.865495 where: bonds (distance) C4'-P energy: -137.519 bonds (distance) P-C4' energy: -112.417 flat angles C4'-P-C4' energy: -150.528 flat angles P-C4'-P energy: -91.276 tors. eta vs tors. theta energy: -209.125 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2326.115502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.115502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.903121 (E_RNA) where: Base-Base interactions energy: -1661.192 where: short stacking energy: -694.996 Base-Backbone interact. energy: -2.259 local terms energy: -669.451507 where: bonds (distance) C4'-P energy: -98.257 bonds (distance) P-C4' energy: -118.268 flat angles C4'-P-C4' energy: -154.259 flat angles P-C4'-P energy: -87.740 tors. eta vs tors. theta energy: -210.928 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2133.158085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.158085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.679219 (E_RNA) where: Base-Base interactions energy: -1517.086 where: short stacking energy: -632.041 Base-Backbone interact. energy: -1.888 local terms energy: -621.705144 where: bonds (distance) C4'-P energy: -126.686 bonds (distance) P-C4' energy: -125.602 flat angles C4'-P-C4' energy: -128.294 flat angles P-C4'-P energy: -69.807 tors. eta vs tors. theta energy: -171.315 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -2045.669684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.669684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.753309 (E_RNA) where: Base-Base interactions energy: -1453.446 where: short stacking energy: -619.101 Base-Backbone interact. energy: 3.073 local terms energy: -606.379774 where: bonds (distance) C4'-P energy: -84.841 bonds (distance) P-C4' energy: -125.905 flat angles C4'-P-C4' energy: -148.649 flat angles P-C4'-P energy: -82.038 tors. eta vs tors. theta energy: -164.945 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2858.746183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.746183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.132863 (E_RNA) where: Base-Base interactions energy: -2035.447 where: short stacking energy: -868.696 Base-Backbone interact. energy: -3.362 local terms energy: -822.323648 where: bonds (distance) C4'-P energy: -136.483 bonds (distance) P-C4' energy: -132.678 flat angles C4'-P-C4' energy: -179.083 flat angles P-C4'-P energy: -116.574 tors. eta vs tors. theta energy: -257.505 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2770.530256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.530256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.844529 (E_RNA) where: Base-Base interactions energy: -1960.787 where: short stacking energy: -837.952 Base-Backbone interact. energy: -2.042 local terms energy: -810.015448 where: bonds (distance) C4'-P energy: -137.813 bonds (distance) P-C4' energy: -146.409 flat angles C4'-P-C4' energy: -167.119 flat angles P-C4'-P energy: -104.708 tors. eta vs tors. theta energy: -253.966 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2692.502392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.502392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.610500 (E_RNA) where: Base-Base interactions energy: -1913.858 where: short stacking energy: -813.250 Base-Backbone interact. energy: -2.026 local terms energy: -783.726422 where: bonds (distance) C4'-P energy: -127.794 bonds (distance) P-C4' energy: -151.043 flat angles C4'-P-C4' energy: -152.731 flat angles P-C4'-P energy: -112.686 tors. eta vs tors. theta energy: -239.474 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2633.833290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.833290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.658466 (E_RNA) where: Base-Base interactions energy: -1838.855 where: short stacking energy: -806.266 Base-Backbone interact. energy: -1.315 local terms energy: -796.488514 where: bonds (distance) C4'-P energy: -134.292 bonds (distance) P-C4' energy: -143.730 flat angles C4'-P-C4' energy: -162.848 flat angles P-C4'-P energy: -109.554 tors. eta vs tors. theta energy: -246.064 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2586.695007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.695007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.137216 (E_RNA) where: Base-Base interactions energy: -1824.165 where: short stacking energy: -777.266 Base-Backbone interact. energy: -3.478 local terms energy: -762.493588 where: bonds (distance) C4'-P energy: -137.731 bonds (distance) P-C4' energy: -127.098 flat angles C4'-P-C4' energy: -157.584 flat angles P-C4'-P energy: -104.456 tors. eta vs tors. theta energy: -235.625 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2408.744350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.744350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.487323 (E_RNA) where: Base-Base interactions energy: -1692.341 where: short stacking energy: -731.286 Base-Backbone interact. energy: -2.739 local terms energy: -719.407182 where: bonds (distance) C4'-P energy: -125.742 bonds (distance) P-C4' energy: -124.061 flat angles C4'-P-C4' energy: -151.757 flat angles P-C4'-P energy: -98.020 tors. eta vs tors. theta energy: -219.828 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2404.775854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.775854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.223373 (E_RNA) where: Base-Base interactions energy: -1714.708 where: short stacking energy: -689.534 Base-Backbone interact. energy: -2.488 local terms energy: -694.027258 where: bonds (distance) C4'-P energy: -121.096 bonds (distance) P-C4' energy: -122.705 flat angles C4'-P-C4' energy: -149.094 flat angles P-C4'-P energy: -87.741 tors. eta vs tors. theta energy: -213.392 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2323.306817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.306817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.753619 (E_RNA) where: Base-Base interactions energy: -1628.150 where: short stacking energy: -680.072 Base-Backbone interact. energy: -2.949 local terms energy: -695.653886 where: bonds (distance) C4'-P energy: -130.407 bonds (distance) P-C4' energy: -101.527 flat angles C4'-P-C4' energy: -155.199 flat angles P-C4'-P energy: -94.336 tors. eta vs tors. theta energy: -214.184 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -2127.313658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.313658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.691112 (E_RNA) where: Base-Base interactions energy: -1528.099 where: short stacking energy: -621.812 Base-Backbone interact. energy: 7.778 local terms energy: -612.369600 where: bonds (distance) C4'-P energy: -109.742 bonds (distance) P-C4' energy: -99.996 flat angles C4'-P-C4' energy: -140.719 flat angles P-C4'-P energy: -90.046 tors. eta vs tors. theta energy: -171.866 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: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -2006.798289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.355965 (E_RNA) where: Base-Base interactions energy: -1411.987 where: short stacking energy: -563.166 Base-Backbone interact. energy: 1.499 local terms energy: -618.868008 where: bonds (distance) C4'-P energy: -119.932 bonds (distance) P-C4' energy: -131.439 flat angles C4'-P-C4' energy: -147.000 flat angles P-C4'-P energy: -73.638 tors. eta vs tors. theta energy: -146.858 Dist. restrs. and SS energy: 22.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2880.014646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.014646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.517792 (E_RNA) where: Base-Base interactions energy: -2018.969 where: short stacking energy: -848.715 Base-Backbone interact. energy: -1.815 local terms energy: -862.733678 where: bonds (distance) C4'-P energy: -148.499 bonds (distance) P-C4' energy: -152.070 flat angles C4'-P-C4' energy: -184.295 flat angles P-C4'-P energy: -115.686 tors. eta vs tors. theta energy: -262.184 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2778.953955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.953955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.278451 (E_RNA) where: Base-Base interactions energy: -1992.672 where: short stacking energy: -855.284 Base-Backbone interact. energy: 0.029 local terms energy: -788.635800 where: bonds (distance) C4'-P energy: -147.105 bonds (distance) P-C4' energy: -137.963 flat angles C4'-P-C4' energy: -159.580 flat angles P-C4'-P energy: -96.273 tors. eta vs tors. theta energy: -247.715 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2692.037452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.037452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.321785 (E_RNA) where: Base-Base interactions energy: -1911.331 where: short stacking energy: -793.595 Base-Backbone interact. energy: -1.383 local terms energy: -783.607334 where: bonds (distance) C4'-P energy: -126.415 bonds (distance) P-C4' energy: -132.810 flat angles C4'-P-C4' energy: -173.133 flat angles P-C4'-P energy: -111.085 tors. eta vs tors. theta energy: -240.165 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2612.525494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.525494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.136913 (E_RNA) where: Base-Base interactions energy: -1843.590 where: short stacking energy: -770.928 Base-Backbone interact. energy: -1.125 local terms energy: -770.422738 where: bonds (distance) C4'-P energy: -134.885 bonds (distance) P-C4' energy: -130.861 flat angles C4'-P-C4' energy: -168.237 flat angles P-C4'-P energy: -106.528 tors. eta vs tors. theta energy: -229.913 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2524.263403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.263403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.996136 (E_RNA) where: Base-Base interactions energy: -1789.482 where: short stacking energy: -771.303 Base-Backbone interact. energy: 1.053 local terms energy: -739.567308 where: bonds (distance) C4'-P energy: -107.967 bonds (distance) P-C4' energy: -145.841 flat angles C4'-P-C4' energy: -146.677 flat angles P-C4'-P energy: -103.601 tors. eta vs tors. theta energy: -235.481 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2496.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.811501 (E_RNA) where: Base-Base interactions energy: -1808.503 where: short stacking energy: -755.853 Base-Backbone interact. energy: -1.108 local terms energy: -694.200092 where: bonds (distance) C4'-P energy: -131.595 bonds (distance) P-C4' energy: -112.792 flat angles C4'-P-C4' energy: -144.112 flat angles P-C4'-P energy: -85.233 tors. eta vs tors. theta energy: -220.468 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2372.898233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.898233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.031565 (E_RNA) where: Base-Base interactions energy: -1684.177 where: short stacking energy: -694.279 Base-Backbone interact. energy: -1.767 local terms energy: -689.087591 where: bonds (distance) C4'-P energy: -132.912 bonds (distance) P-C4' energy: -116.255 flat angles C4'-P-C4' energy: -143.877 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -209.308 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2325.636907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.636907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.237690 (E_RNA) where: Base-Base interactions energy: -1637.239 where: short stacking energy: -669.775 Base-Backbone interact. energy: -0.358 local terms energy: -693.640595 where: bonds (distance) C4'-P energy: -108.755 bonds (distance) P-C4' energy: -129.055 flat angles C4'-P-C4' energy: -157.318 flat angles P-C4'-P energy: -92.402 tors. eta vs tors. theta energy: -206.110 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2166.847536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.847536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.104549 (E_RNA) where: Base-Base interactions energy: -1523.762 where: short stacking energy: -618.724 Base-Backbone interact. energy: -0.093 local terms energy: -648.249240 where: bonds (distance) C4'-P energy: -136.030 bonds (distance) P-C4' energy: -110.903 flat angles C4'-P-C4' energy: -125.445 flat angles P-C4'-P energy: -83.415 tors. eta vs tors. theta energy: -192.457 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -2019.940643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.940643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.829154 (E_RNA) where: Base-Base interactions energy: -1466.445 where: short stacking energy: -608.159 Base-Backbone interact. energy: -1.542 local terms energy: -567.842044 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -112.150 flat angles C4'-P-C4' energy: -117.960 flat angles P-C4'-P energy: -91.722 tors. eta vs tors. theta energy: -173.973 Dist. restrs. and SS energy: 15.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2842.175493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.175493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.871452 (E_RNA) where: Base-Base interactions energy: -1999.840 where: short stacking energy: -833.308 Base-Backbone interact. energy: -4.342 local terms energy: -840.689063 where: bonds (distance) C4'-P energy: -153.238 bonds (distance) P-C4' energy: -154.079 flat angles C4'-P-C4' energy: -164.406 flat angles P-C4'-P energy: -121.547 tors. eta vs tors. theta energy: -247.418 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2765.676926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.676926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.420591 (E_RNA) where: Base-Base interactions energy: -1962.969 where: short stacking energy: -828.426 Base-Backbone interact. energy: -1.408 local terms energy: -804.043936 where: bonds (distance) C4'-P energy: -125.422 bonds (distance) P-C4' energy: -153.284 flat angles C4'-P-C4' energy: -176.120 flat angles P-C4'-P energy: -108.485 tors. eta vs tors. theta energy: -240.733 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2720.567642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.567642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.176020 (E_RNA) where: Base-Base interactions energy: -1943.867 where: short stacking energy: -830.997 Base-Backbone interact. energy: -0.586 local terms energy: -780.723470 where: bonds (distance) C4'-P energy: -130.101 bonds (distance) P-C4' energy: -134.039 flat angles C4'-P-C4' energy: -167.556 flat angles P-C4'-P energy: -98.940 tors. eta vs tors. theta energy: -250.087 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2593.995042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.995042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.733349 (E_RNA) where: Base-Base interactions energy: -1823.955 where: short stacking energy: -761.420 Base-Backbone interact. energy: 0.993 local terms energy: -774.771162 where: bonds (distance) C4'-P energy: -135.720 bonds (distance) P-C4' energy: -132.362 flat angles C4'-P-C4' energy: -167.194 flat angles P-C4'-P energy: -109.888 tors. eta vs tors. theta energy: -229.608 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2578.354042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.354042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.957709 (E_RNA) where: Base-Base interactions energy: -1840.391 where: short stacking energy: -743.551 Base-Backbone interact. energy: -1.776 local terms energy: -741.790166 where: bonds (distance) C4'-P energy: -133.402 bonds (distance) P-C4' energy: -142.609 flat angles C4'-P-C4' energy: -142.504 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -222.325 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2522.383167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.383167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.630121 (E_RNA) where: Base-Base interactions energy: -1788.939 where: short stacking energy: -763.884 Base-Backbone interact. energy: -2.228 local terms energy: -734.463743 where: bonds (distance) C4'-P energy: -132.591 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -161.014 flat angles P-C4'-P energy: -93.959 tors. eta vs tors. theta energy: -225.158 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2405.348223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.348223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.868090 (E_RNA) where: Base-Base interactions energy: -1716.578 where: short stacking energy: -751.794 Base-Backbone interact. energy: 1.649 local terms energy: -694.938801 where: bonds (distance) C4'-P energy: -130.993 bonds (distance) P-C4' energy: -125.538 flat angles C4'-P-C4' energy: -143.559 flat angles P-C4'-P energy: -80.538 tors. eta vs tors. theta energy: -214.311 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2251.021467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.021467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.516593 (E_RNA) where: Base-Base interactions energy: -1586.373 where: short stacking energy: -644.059 Base-Backbone interact. energy: -5.217 local terms energy: -663.926622 where: bonds (distance) C4'-P energy: -110.783 bonds (distance) P-C4' energy: -126.259 flat angles C4'-P-C4' energy: -135.536 flat angles P-C4'-P energy: -93.480 tors. eta vs tors. theta energy: -197.869 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2089.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.303844 (E_RNA) where: Base-Base interactions energy: -1454.104 where: short stacking energy: -613.672 Base-Backbone interact. energy: 1.202 local terms energy: -646.401041 where: bonds (distance) C4'-P energy: -115.965 bonds (distance) P-C4' energy: -124.978 flat angles C4'-P-C4' energy: -141.865 flat angles P-C4'-P energy: -88.744 tors. eta vs tors. theta energy: -174.849 Dist. restrs. and SS energy: 10.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -2184.044422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.044422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.723998 (E_RNA) where: Base-Base interactions energy: -1572.855 where: short stacking energy: -644.715 Base-Backbone interact. energy: -2.463 local terms energy: -611.405575 where: bonds (distance) C4'-P energy: -99.603 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -141.677 flat angles P-C4'-P energy: -83.000 tors. eta vs tors. theta energy: -181.112 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2878.837225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.837225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.787554 (E_RNA) where: Base-Base interactions energy: -2011.772 where: short stacking energy: -865.930 Base-Backbone interact. energy: -2.298 local terms energy: -867.717690 where: bonds (distance) C4'-P energy: -152.955 bonds (distance) P-C4' energy: -138.609 flat angles C4'-P-C4' energy: -180.462 flat angles P-C4'-P energy: -126.176 tors. eta vs tors. theta energy: -269.515 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2739.137439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.137439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.998388 (E_RNA) where: Base-Base interactions energy: -1923.961 where: short stacking energy: -825.960 Base-Backbone interact. energy: -1.161 local terms energy: -815.876580 where: bonds (distance) C4'-P energy: -138.569 bonds (distance) P-C4' energy: -147.404 flat angles C4'-P-C4' energy: -168.329 flat angles P-C4'-P energy: -120.984 tors. eta vs tors. theta energy: -240.590 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2678.817232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.817232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.859369 (E_RNA) where: Base-Base interactions energy: -1906.239 where: short stacking energy: -803.149 Base-Backbone interact. energy: -1.495 local terms energy: -776.125468 where: bonds (distance) C4'-P energy: -130.273 bonds (distance) P-C4' energy: -129.442 flat angles C4'-P-C4' energy: -184.096 flat angles P-C4'-P energy: -93.029 tors. eta vs tors. theta energy: -239.286 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2628.592426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.592426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.592548 (E_RNA) where: Base-Base interactions energy: -1886.853 where: short stacking energy: -773.491 Base-Backbone interact. energy: -3.124 local terms energy: -740.615982 where: bonds (distance) C4'-P energy: -129.030 bonds (distance) P-C4' energy: -121.305 flat angles C4'-P-C4' energy: -161.949 flat angles P-C4'-P energy: -90.426 tors. eta vs tors. theta energy: -237.906 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2579.523383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.523383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.112693 (E_RNA) where: Base-Base interactions energy: -1834.582 where: short stacking energy: -744.603 Base-Backbone interact. energy: 0.093 local terms energy: -749.624120 where: bonds (distance) C4'-P energy: -123.695 bonds (distance) P-C4' energy: -157.077 flat angles C4'-P-C4' energy: -148.668 flat angles P-C4'-P energy: -89.685 tors. eta vs tors. theta energy: -230.499 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2486.404900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.404900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.285106 (E_RNA) where: Base-Base interactions energy: -1748.058 where: short stacking energy: -739.059 Base-Backbone interact. energy: -1.920 local terms energy: -739.307250 where: bonds (distance) C4'-P energy: -122.389 bonds (distance) P-C4' energy: -145.281 flat angles C4'-P-C4' energy: -156.405 flat angles P-C4'-P energy: -92.131 tors. eta vs tors. theta energy: -223.101 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2395.092573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.092573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.681463 (E_RNA) where: Base-Base interactions energy: -1701.317 where: short stacking energy: -703.208 Base-Backbone interact. energy: -2.302 local terms energy: -696.062746 where: bonds (distance) C4'-P energy: -127.840 bonds (distance) P-C4' energy: -135.886 flat angles C4'-P-C4' energy: -138.972 flat angles P-C4'-P energy: -90.428 tors. eta vs tors. theta energy: -202.937 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2303.113548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.113548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.969432 (E_RNA) where: Base-Base interactions energy: -1625.733 where: short stacking energy: -698.709 Base-Backbone interact. energy: -2.508 local terms energy: -678.729155 where: bonds (distance) C4'-P energy: -119.759 bonds (distance) P-C4' energy: -126.491 flat angles C4'-P-C4' energy: -138.868 flat angles P-C4'-P energy: -92.471 tors. eta vs tors. theta energy: -201.140 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2152.860929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.860929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.194812 (E_RNA) where: Base-Base interactions energy: -1537.590 where: short stacking energy: -657.259 Base-Backbone interact. energy: -0.515 local terms energy: -622.089476 where: bonds (distance) C4'-P energy: -116.565 bonds (distance) P-C4' energy: -107.877 flat angles C4'-P-C4' energy: -124.835 flat angles P-C4'-P energy: -77.755 tors. eta vs tors. theta energy: -195.057 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -2036.461966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.461966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.899070 (E_RNA) where: Base-Base interactions energy: -1453.352 where: short stacking energy: -582.839 Base-Backbone interact. energy: 2.082 local terms energy: -592.629359 where: bonds (distance) C4'-P energy: -118.233 bonds (distance) P-C4' energy: -118.580 flat angles C4'-P-C4' energy: -131.802 flat angles P-C4'-P energy: -72.825 tors. eta vs tors. theta energy: -151.190 Dist. restrs. and SS energy: 7.437 (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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2867.040798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.249957 (E_RNA) where: Base-Base interactions energy: -2044.882 where: short stacking energy: -863.180 Base-Backbone interact. energy: -1.258 local terms energy: -823.109306 where: bonds (distance) C4'-P energy: -152.610 bonds (distance) P-C4' energy: -129.396 flat angles C4'-P-C4' energy: -171.298 flat angles P-C4'-P energy: -114.819 tors. eta vs tors. theta energy: -254.986 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2751.529395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.529395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.528145 (E_RNA) where: Base-Base interactions energy: -1948.691 where: short stacking energy: -847.631 Base-Backbone interact. energy: -2.082 local terms energy: -803.754744 where: bonds (distance) C4'-P energy: -148.449 bonds (distance) P-C4' energy: -153.894 flat angles C4'-P-C4' energy: -158.622 flat angles P-C4'-P energy: -96.957 tors. eta vs tors. theta energy: -245.833 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2706.468312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.468312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.302582 (E_RNA) where: Base-Base interactions energy: -1917.270 where: short stacking energy: -809.233 Base-Backbone interact. energy: -1.801 local terms energy: -789.231917 where: bonds (distance) C4'-P energy: -134.343 bonds (distance) P-C4' energy: -145.941 flat angles C4'-P-C4' energy: -170.763 flat angles P-C4'-P energy: -107.314 tors. eta vs tors. theta energy: -230.871 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2653.667606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.667606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.158877 (E_RNA) where: Base-Base interactions energy: -1873.122 where: short stacking energy: -786.750 Base-Backbone interact. energy: -1.334 local terms energy: -782.702763 where: bonds (distance) C4'-P energy: -129.619 bonds (distance) P-C4' energy: -134.252 flat angles C4'-P-C4' energy: -169.633 flat angles P-C4'-P energy: -113.084 tors. eta vs tors. theta energy: -236.114 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: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2539.545963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.545963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.912722 (E_RNA) where: Base-Base interactions energy: -1793.691 where: short stacking energy: -732.166 Base-Backbone interact. energy: -2.845 local terms energy: -745.376562 where: bonds (distance) C4'-P energy: -139.311 bonds (distance) P-C4' energy: -133.272 flat angles C4'-P-C4' energy: -159.609 flat angles P-C4'-P energy: -95.863 tors. eta vs tors. theta energy: -217.321 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2509.010463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.010463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.025023 (E_RNA) where: Base-Base interactions energy: -1793.355 where: short stacking energy: -766.973 Base-Backbone interact. energy: -0.744 local terms energy: -716.926173 where: bonds (distance) C4'-P energy: -117.553 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -158.087 flat angles P-C4'-P energy: -102.176 tors. eta vs tors. theta energy: -228.173 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2363.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.487290 (E_RNA) where: Base-Base interactions energy: -1666.716 where: short stacking energy: -705.126 Base-Backbone interact. energy: -2.075 local terms energy: -696.695952 where: bonds (distance) C4'-P energy: -131.484 bonds (distance) P-C4' energy: -122.778 flat angles C4'-P-C4' energy: -149.205 flat angles P-C4'-P energy: -93.906 tors. eta vs tors. theta energy: -199.323 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2272.267553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.267553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.885173 (E_RNA) where: Base-Base interactions energy: -1618.284 where: short stacking energy: -680.736 Base-Backbone interact. energy: -1.834 local terms energy: -659.767575 where: bonds (distance) C4'-P energy: -120.842 bonds (distance) P-C4' energy: -116.215 flat angles C4'-P-C4' energy: -152.885 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -199.783 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: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2114.583660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.583660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.258573 (E_RNA) where: Base-Base interactions energy: -1502.133 where: short stacking energy: -621.220 Base-Backbone interact. energy: -1.772 local terms energy: -620.353339 where: bonds (distance) C4'-P energy: -125.621 bonds (distance) P-C4' energy: -108.946 flat angles C4'-P-C4' energy: -128.919 flat angles P-C4'-P energy: -87.480 tors. eta vs tors. theta energy: -169.388 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -2024.189193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.189193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.243521 (E_RNA) where: Base-Base interactions energy: -1469.088 where: short stacking energy: -588.035 Base-Backbone interact. energy: 3.931 local terms energy: -570.086743 where: bonds (distance) C4'-P energy: -119.881 bonds (distance) P-C4' energy: -100.904 flat angles C4'-P-C4' energy: -121.974 flat angles P-C4'-P energy: -60.346 tors. eta vs tors. theta energy: -166.981 Dist. restrs. and SS energy: 11.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2864.905726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.905726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.271361 (E_RNA) where: Base-Base interactions energy: -2014.582 where: short stacking energy: -880.677 Base-Backbone interact. energy: -0.685 local terms energy: -851.004267 where: bonds (distance) C4'-P energy: -138.148 bonds (distance) P-C4' energy: -151.219 flat angles C4'-P-C4' energy: -175.328 flat angles P-C4'-P energy: -126.115 tors. eta vs tors. theta energy: -260.194 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2765.012182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.012182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.885946 (E_RNA) where: Base-Base interactions energy: -1956.006 where: short stacking energy: -828.527 Base-Backbone interact. energy: 1.553 local terms energy: -812.432543 where: bonds (distance) C4'-P energy: -139.068 bonds (distance) P-C4' energy: -139.855 flat angles C4'-P-C4' energy: -174.290 flat angles P-C4'-P energy: -121.074 tors. eta vs tors. theta energy: -238.146 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2708.577021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.577021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.667832 (E_RNA) where: Base-Base interactions energy: -1913.486 where: short stacking energy: -826.222 Base-Backbone interact. energy: -1.093 local terms energy: -797.088109 where: bonds (distance) C4'-P energy: -118.450 bonds (distance) P-C4' energy: -136.770 flat angles C4'-P-C4' energy: -169.109 flat angles P-C4'-P energy: -112.565 tors. eta vs tors. theta energy: -260.195 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2634.555917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.555917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.123391 (E_RNA) where: Base-Base interactions energy: -1848.000 where: short stacking energy: -806.977 Base-Backbone interact. energy: -0.942 local terms energy: -788.181858 where: bonds (distance) C4'-P energy: -134.896 bonds (distance) P-C4' energy: -135.745 flat angles C4'-P-C4' energy: -161.135 flat angles P-C4'-P energy: -110.082 tors. eta vs tors. theta energy: -246.324 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2574.909901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.909901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.964977 (E_RNA) where: Base-Base interactions energy: -1825.692 where: short stacking energy: -772.762 Base-Backbone interact. energy: 0.934 local terms energy: -752.206047 where: bonds (distance) C4'-P energy: -106.283 bonds (distance) P-C4' energy: -133.605 flat angles C4'-P-C4' energy: -170.068 flat angles P-C4'-P energy: -103.330 tors. eta vs tors. theta energy: -238.921 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2468.234484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.234484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.334897 (E_RNA) where: Base-Base interactions energy: -1777.299 where: short stacking energy: -740.032 Base-Backbone interact. energy: -2.441 local terms energy: -690.594684 where: bonds (distance) C4'-P energy: -125.713 bonds (distance) P-C4' energy: -138.491 flat angles C4'-P-C4' energy: -130.801 flat angles P-C4'-P energy: -80.225 tors. eta vs tors. theta energy: -215.365 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2358.121975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.121975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.296008 (E_RNA) where: Base-Base interactions energy: -1690.541 where: short stacking energy: -698.130 Base-Backbone interact. energy: -0.989 local terms energy: -670.766065 where: bonds (distance) C4'-P energy: -121.827 bonds (distance) P-C4' energy: -120.309 flat angles C4'-P-C4' energy: -139.956 flat angles P-C4'-P energy: -83.942 tors. eta vs tors. theta energy: -204.731 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2282.440926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.440926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.018260 (E_RNA) where: Base-Base interactions energy: -1606.210 where: short stacking energy: -667.348 Base-Backbone interact. energy: -1.810 local terms energy: -677.998675 where: bonds (distance) C4'-P energy: -110.742 bonds (distance) P-C4' energy: -133.007 flat angles C4'-P-C4' energy: -147.576 flat angles P-C4'-P energy: -91.743 tors. eta vs tors. theta energy: -194.931 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2117.807264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.807264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.129810 (E_RNA) where: Base-Base interactions energy: -1498.351 where: short stacking energy: -623.614 Base-Backbone interact. energy: 0.073 local terms energy: -624.851682 where: bonds (distance) C4'-P energy: -100.781 bonds (distance) P-C4' energy: -123.669 flat angles C4'-P-C4' energy: -135.666 flat angles P-C4'-P energy: -88.967 tors. eta vs tors. theta energy: -175.769 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1997.021847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.021847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.542485 (E_RNA) where: Base-Base interactions energy: -1423.007 where: short stacking energy: -579.627 Base-Backbone interact. energy: 4.930 local terms energy: -598.465282 where: bonds (distance) C4'-P energy: -113.612 bonds (distance) P-C4' energy: -127.224 flat angles C4'-P-C4' energy: -125.903 flat angles P-C4'-P energy: -69.137 tors. eta vs tors. theta energy: -162.590 Dist. restrs. and SS energy: 19.521 (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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2857.086554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.086554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.488019 (E_RNA) where: Base-Base interactions energy: -2005.858 where: short stacking energy: -859.587 Base-Backbone interact. energy: -1.455 local terms energy: -852.175270 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -157.486 flat angles C4'-P-C4' energy: -181.168 flat angles P-C4'-P energy: -119.502 tors. eta vs tors. theta energy: -260.913 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2777.702377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.702377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.199831 (E_RNA) where: Base-Base interactions energy: -1978.102 where: short stacking energy: -852.025 Base-Backbone interact. energy: -1.205 local terms energy: -801.892760 where: bonds (distance) C4'-P energy: -139.749 bonds (distance) P-C4' energy: -149.153 flat angles C4'-P-C4' energy: -156.873 flat angles P-C4'-P energy: -108.328 tors. eta vs tors. theta energy: -247.789 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2716.770192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.770192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.217770 (E_RNA) where: Base-Base interactions energy: -1913.292 where: short stacking energy: -811.049 Base-Backbone interact. energy: -2.753 local terms energy: -802.172756 where: bonds (distance) C4'-P energy: -143.776 bonds (distance) P-C4' energy: -131.628 flat angles C4'-P-C4' energy: -157.913 flat angles P-C4'-P energy: -118.568 tors. eta vs tors. theta energy: -250.289 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2626.021006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.021006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.458719 (E_RNA) where: Base-Base interactions energy: -1866.312 where: short stacking energy: -800.035 Base-Backbone interact. energy: -1.925 local terms energy: -762.221238 where: bonds (distance) C4'-P energy: -136.388 bonds (distance) P-C4' energy: -121.538 flat angles C4'-P-C4' energy: -163.268 flat angles P-C4'-P energy: -103.731 tors. eta vs tors. theta energy: -237.296 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2594.216498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.216498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.001985 (E_RNA) where: Base-Base interactions energy: -1854.699 where: short stacking energy: -798.521 Base-Backbone interact. energy: 0.123 local terms energy: -742.425897 where: bonds (distance) C4'-P energy: -109.987 bonds (distance) P-C4' energy: -121.716 flat angles C4'-P-C4' energy: -171.970 flat angles P-C4'-P energy: -101.000 tors. eta vs tors. theta energy: -237.753 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2542.938200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.938200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.694958 (E_RNA) where: Base-Base interactions energy: -1793.790 where: short stacking energy: -773.198 Base-Backbone interact. energy: 2.065 local terms energy: -754.969790 where: bonds (distance) C4'-P energy: -128.705 bonds (distance) P-C4' energy: -136.681 flat angles C4'-P-C4' energy: -160.623 flat angles P-C4'-P energy: -103.061 tors. eta vs tors. theta energy: -225.901 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2336.008813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.008813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.690545 (E_RNA) where: Base-Base interactions energy: -1652.548 where: short stacking energy: -709.079 Base-Backbone interact. energy: -2.196 local terms energy: -685.946713 where: bonds (distance) C4'-P energy: -119.601 bonds (distance) P-C4' energy: -125.964 flat angles C4'-P-C4' energy: -141.997 flat angles P-C4'-P energy: -90.949 tors. eta vs tors. theta energy: -207.435 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2288.737268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.737268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.789099 (E_RNA) where: Base-Base interactions energy: -1655.719 where: short stacking energy: -680.207 Base-Backbone interact. energy: 5.348 local terms energy: -645.418138 where: bonds (distance) C4'-P energy: -116.656 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -129.723 flat angles P-C4'-P energy: -84.766 tors. eta vs tors. theta energy: -198.238 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -2143.918084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.918084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.093190 (E_RNA) where: Base-Base interactions energy: -1503.597 where: short stacking energy: -617.048 Base-Backbone interact. energy: -1.648 local terms energy: -647.847673 where: bonds (distance) C4'-P energy: -116.191 bonds (distance) P-C4' energy: -113.753 flat angles C4'-P-C4' energy: -149.550 flat angles P-C4'-P energy: -83.093 tors. eta vs tors. theta energy: -185.261 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -2046.006817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.006817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.743270 (E_RNA) where: Base-Base interactions energy: -1430.997 where: short stacking energy: -604.481 Base-Backbone interact. energy: -1.407 local terms energy: -626.338930 where: bonds (distance) C4'-P energy: -121.973 bonds (distance) P-C4' energy: -120.485 flat angles C4'-P-C4' energy: -139.843 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -161.563 Dist. restrs. and SS energy: 12.736 (S_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: 111 Temperature: 0.900000 Total energy: -2866.130043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.130043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.014389 (E_RNA) where: Base-Base interactions energy: -2027.552 where: short stacking energy: -874.467 Base-Backbone interact. energy: -4.260 local terms energy: -837.202955 where: bonds (distance) C4'-P energy: -143.352 bonds (distance) P-C4' energy: -143.795 flat angles C4'-P-C4' energy: -171.982 flat angles P-C4'-P energy: -109.997 tors. eta vs tors. theta energy: -268.077 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2781.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.617229 (E_RNA) where: Base-Base interactions energy: -2000.882 where: short stacking energy: -835.082 Base-Backbone interact. energy: -3.239 local terms energy: -780.496174 where: bonds (distance) C4'-P energy: -128.037 bonds (distance) P-C4' energy: -129.582 flat angles C4'-P-C4' energy: -167.050 flat angles P-C4'-P energy: -115.538 tors. eta vs tors. theta energy: -240.289 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2734.945666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.945666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.262565 (E_RNA) where: Base-Base interactions energy: -1932.996 where: short stacking energy: -825.047 Base-Backbone interact. energy: -2.309 local terms energy: -802.957244 where: bonds (distance) C4'-P energy: -142.979 bonds (distance) P-C4' energy: -147.624 flat angles C4'-P-C4' energy: -161.336 flat angles P-C4'-P energy: -109.659 tors. eta vs tors. theta energy: -241.360 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2640.654530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.654530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.756403 (E_RNA) where: Base-Base interactions energy: -1858.243 where: short stacking energy: -806.691 Base-Backbone interact. energy: -1.785 local terms energy: -783.728435 where: bonds (distance) C4'-P energy: -136.627 bonds (distance) P-C4' energy: -135.980 flat angles C4'-P-C4' energy: -156.727 flat angles P-C4'-P energy: -101.816 tors. eta vs tors. theta energy: -252.578 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2629.379662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.379662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.234086 (E_RNA) where: Base-Base interactions energy: -1872.338 where: short stacking energy: -767.134 Base-Backbone interact. energy: -2.468 local terms energy: -756.428211 where: bonds (distance) C4'-P energy: -144.267 bonds (distance) P-C4' energy: -123.754 flat angles C4'-P-C4' energy: -152.001 flat angles P-C4'-P energy: -107.927 tors. eta vs tors. theta energy: -228.480 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2507.462143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.462143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.838402 (E_RNA) where: Base-Base interactions energy: -1748.002 where: short stacking energy: -759.942 Base-Backbone interact. energy: 0.930 local terms energy: -766.766428 where: bonds (distance) C4'-P energy: -126.040 bonds (distance) P-C4' energy: -126.482 flat angles C4'-P-C4' energy: -168.497 flat angles P-C4'-P energy: -104.101 tors. eta vs tors. theta energy: -241.647 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2341.594369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.594369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.653154 (E_RNA) where: Base-Base interactions energy: -1640.968 where: short stacking energy: -711.135 Base-Backbone interact. energy: -3.308 local terms energy: -706.377338 where: bonds (distance) C4'-P energy: -128.378 bonds (distance) P-C4' energy: -123.416 flat angles C4'-P-C4' energy: -143.075 flat angles P-C4'-P energy: -98.633 tors. eta vs tors. theta energy: -212.875 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2291.794225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.794225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.898133 (E_RNA) where: Base-Base interactions energy: -1617.820 where: short stacking energy: -682.287 Base-Backbone interact. energy: 2.569 local terms energy: -681.647062 where: bonds (distance) C4'-P energy: -133.358 bonds (distance) P-C4' energy: -136.980 flat angles C4'-P-C4' energy: -129.019 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -205.199 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2115.508616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.508616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.865751 (E_RNA) where: Base-Base interactions energy: -1499.991 where: short stacking energy: -626.977 Base-Backbone interact. energy: -1.146 local terms energy: -622.729023 where: bonds (distance) C4'-P energy: -122.968 bonds (distance) P-C4' energy: -100.103 flat angles C4'-P-C4' energy: -137.010 flat angles P-C4'-P energy: -89.834 tors. eta vs tors. theta energy: -172.813 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -2085.199803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.199803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.202034 (E_RNA) where: Base-Base interactions energy: -1515.705 where: short stacking energy: -632.153 Base-Backbone interact. energy: 2.837 local terms energy: -580.334137 where: bonds (distance) C4'-P energy: -110.353 bonds (distance) P-C4' energy: -104.769 flat angles C4'-P-C4' energy: -127.222 flat angles P-C4'-P energy: -76.785 tors. eta vs tors. theta energy: -161.204 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2882.852861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.852861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.200368 (E_RNA) where: Base-Base interactions energy: -2008.286 where: short stacking energy: -882.332 Base-Backbone interact. energy: -2.359 local terms energy: -874.555723 where: bonds (distance) C4'-P energy: -149.403 bonds (distance) P-C4' energy: -161.024 flat angles C4'-P-C4' energy: -182.433 flat angles P-C4'-P energy: -119.750 tors. eta vs tors. theta energy: -261.947 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2780.278716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.278716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.647515 (E_RNA) where: Base-Base interactions energy: -1975.384 where: short stacking energy: -844.141 Base-Backbone interact. energy: -1.404 local terms energy: -805.859805 where: bonds (distance) C4'-P energy: -133.606 bonds (distance) P-C4' energy: -140.291 flat angles C4'-P-C4' energy: -167.935 flat angles P-C4'-P energy: -117.757 tors. eta vs tors. theta energy: -246.271 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2754.316538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.316538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.804805 (E_RNA) where: Base-Base interactions energy: -1931.697 where: short stacking energy: -841.797 Base-Backbone interact. energy: -2.322 local terms energy: -821.785876 where: bonds (distance) C4'-P energy: -147.255 bonds (distance) P-C4' energy: -157.248 flat angles C4'-P-C4' energy: -170.181 flat angles P-C4'-P energy: -95.968 tors. eta vs tors. theta energy: -251.134 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2615.840508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.840508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.616882 (E_RNA) where: Base-Base interactions energy: -1822.164 where: short stacking energy: -759.388 Base-Backbone interact. energy: -0.900 local terms energy: -796.553136 where: bonds (distance) C4'-P energy: -142.935 bonds (distance) P-C4' energy: -125.177 flat angles C4'-P-C4' energy: -163.236 flat angles P-C4'-P energy: -117.610 tors. eta vs tors. theta energy: -247.595 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: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2572.633296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.633296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.897708 (E_RNA) where: Base-Base interactions energy: -1831.195 where: short stacking energy: -762.441 Base-Backbone interact. energy: -2.563 local terms energy: -741.139721 where: bonds (distance) C4'-P energy: -120.769 bonds (distance) P-C4' energy: -129.695 flat angles C4'-P-C4' energy: -161.828 flat angles P-C4'-P energy: -103.395 tors. eta vs tors. theta energy: -225.452 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2521.701644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.701644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.770566 (E_RNA) where: Base-Base interactions energy: -1780.987 where: short stacking energy: -757.015 Base-Backbone interact. energy: 5.487 local terms energy: -748.270081 where: bonds (distance) C4'-P energy: -122.399 bonds (distance) P-C4' energy: -134.499 flat angles C4'-P-C4' energy: -153.836 flat angles P-C4'-P energy: -112.072 tors. eta vs tors. theta energy: -225.464 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2317.646197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.646197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.238425 (E_RNA) where: Base-Base interactions energy: -1624.331 where: short stacking energy: -704.988 Base-Backbone interact. energy: -2.936 local terms energy: -699.971190 where: bonds (distance) C4'-P energy: -127.926 bonds (distance) P-C4' energy: -119.836 flat angles C4'-P-C4' energy: -145.137 flat angles P-C4'-P energy: -100.429 tors. eta vs tors. theta energy: -206.643 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2300.826609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.826609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.383282 (E_RNA) where: Base-Base interactions energy: -1622.315 where: short stacking energy: -653.947 Base-Backbone interact. energy: -2.267 local terms energy: -681.801311 where: bonds (distance) C4'-P energy: -115.835 bonds (distance) P-C4' energy: -119.667 flat angles C4'-P-C4' energy: -161.711 flat angles P-C4'-P energy: -87.935 tors. eta vs tors. theta energy: -196.654 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -2067.228996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.228996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.440454 (E_RNA) where: Base-Base interactions energy: -1443.184 where: short stacking energy: -604.387 Base-Backbone interact. energy: -1.081 local terms energy: -638.174847 where: bonds (distance) C4'-P energy: -112.336 bonds (distance) P-C4' energy: -118.618 flat angles C4'-P-C4' energy: -146.829 flat angles P-C4'-P energy: -91.720 tors. eta vs tors. theta energy: -168.672 Dist. restrs. and SS energy: 15.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -2016.472639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.472639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.021279 (E_RNA) where: Base-Base interactions energy: -1438.964 where: short stacking energy: -596.520 Base-Backbone interact. energy: -3.982 local terms energy: -582.075249 where: bonds (distance) C4'-P energy: -108.368 bonds (distance) P-C4' energy: -104.171 flat angles C4'-P-C4' energy: -126.591 flat angles P-C4'-P energy: -77.856 tors. eta vs tors. theta energy: -165.089 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2870.559643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.559643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.221996 (E_RNA) where: Base-Base interactions energy: -2008.135 where: short stacking energy: -880.031 Base-Backbone interact. energy: -1.501 local terms energy: -864.585105 where: bonds (distance) C4'-P energy: -154.936 bonds (distance) P-C4' energy: -148.703 flat angles C4'-P-C4' energy: -170.327 flat angles P-C4'-P energy: -123.979 tors. eta vs tors. theta energy: -266.640 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2788.892219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.892219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.364183 (E_RNA) where: Base-Base interactions energy: -1957.002 where: short stacking energy: -824.833 Base-Backbone interact. energy: -3.015 local terms energy: -831.346801 where: bonds (distance) C4'-P energy: -148.605 bonds (distance) P-C4' energy: -142.990 flat angles C4'-P-C4' energy: -171.589 flat angles P-C4'-P energy: -119.070 tors. eta vs tors. theta energy: -249.092 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2725.293567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.293567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.879528 (E_RNA) where: Base-Base interactions energy: -1903.516 where: short stacking energy: -818.794 Base-Backbone interact. energy: -1.403 local terms energy: -823.960663 where: bonds (distance) C4'-P energy: -152.229 bonds (distance) P-C4' energy: -144.960 flat angles C4'-P-C4' energy: -162.105 flat angles P-C4'-P energy: -112.389 tors. eta vs tors. theta energy: -252.278 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2619.217931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.217931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.035014 (E_RNA) where: Base-Base interactions energy: -1842.705 where: short stacking energy: -774.123 Base-Backbone interact. energy: -2.782 local terms energy: -777.547911 where: bonds (distance) C4'-P energy: -132.903 bonds (distance) P-C4' energy: -135.208 flat angles C4'-P-C4' energy: -163.127 flat angles P-C4'-P energy: -116.727 tors. eta vs tors. theta energy: -229.584 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2558.110212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.110212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.360917 (E_RNA) where: Base-Base interactions energy: -1815.191 where: short stacking energy: -781.063 Base-Backbone interact. energy: -0.252 local terms energy: -748.917858 where: bonds (distance) C4'-P energy: -129.274 bonds (distance) P-C4' energy: -146.775 flat angles C4'-P-C4' energy: -149.668 flat angles P-C4'-P energy: -91.058 tors. eta vs tors. theta energy: -232.143 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2467.387547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.387547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.579517 (E_RNA) where: Base-Base interactions energy: -1732.480 where: short stacking energy: -750.103 Base-Backbone interact. energy: -2.510 local terms energy: -736.589487 where: bonds (distance) C4'-P energy: -125.900 bonds (distance) P-C4' energy: -122.119 flat angles C4'-P-C4' energy: -167.296 flat angles P-C4'-P energy: -92.355 tors. eta vs tors. theta energy: -228.920 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2353.079939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.079939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.371177 (E_RNA) where: Base-Base interactions energy: -1664.573 where: short stacking energy: -701.462 Base-Backbone interact. energy: -1.394 local terms energy: -690.403889 where: bonds (distance) C4'-P energy: -126.022 bonds (distance) P-C4' energy: -109.748 flat angles C4'-P-C4' energy: -155.127 flat angles P-C4'-P energy: -98.223 tors. eta vs tors. theta energy: -201.285 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2326.249355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.249355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.616666 (E_RNA) where: Base-Base interactions energy: -1645.824 where: short stacking energy: -686.800 Base-Backbone interact. energy: -3.469 local terms energy: -680.324433 where: bonds (distance) C4'-P energy: -113.152 bonds (distance) P-C4' energy: -140.073 flat angles C4'-P-C4' energy: -138.761 flat angles P-C4'-P energy: -103.798 tors. eta vs tors. theta energy: -184.541 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: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -2122.500710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.500710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.201434 (E_RNA) where: Base-Base interactions energy: -1503.786 where: short stacking energy: -611.445 Base-Backbone interact. energy: -2.846 local terms energy: -621.568889 where: bonds (distance) C4'-P energy: -111.911 bonds (distance) P-C4' energy: -111.884 flat angles C4'-P-C4' energy: -132.845 flat angles P-C4'-P energy: -88.350 tors. eta vs tors. theta energy: -176.578 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -2060.748693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.748693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.639413 (E_RNA) where: Base-Base interactions energy: -1455.781 where: short stacking energy: -602.830 Base-Backbone interact. energy: -2.117 local terms energy: -612.740848 where: bonds (distance) C4'-P energy: -119.242 bonds (distance) P-C4' energy: -110.139 flat angles C4'-P-C4' energy: -145.142 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -166.945 Dist. restrs. and SS energy: 9.891 (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: 114 Temperature: 0.900000 Total energy: -2878.300754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.155650 (E_RNA) where: Base-Base interactions energy: -2023.062 where: short stacking energy: -877.202 Base-Backbone interact. energy: -1.677 local terms energy: -860.416984 where: bonds (distance) C4'-P energy: -146.219 bonds (distance) P-C4' energy: -148.527 flat angles C4'-P-C4' energy: -179.817 flat angles P-C4'-P energy: -119.352 tors. eta vs tors. theta energy: -266.502 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2764.101170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.101170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.485185 (E_RNA) where: Base-Base interactions energy: -1999.196 where: short stacking energy: -846.005 Base-Backbone interact. energy: -2.374 local terms energy: -764.914598 where: bonds (distance) C4'-P energy: -119.758 bonds (distance) P-C4' energy: -151.277 flat angles C4'-P-C4' energy: -159.467 flat angles P-C4'-P energy: -86.257 tors. eta vs tors. theta energy: -248.156 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2753.648811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.648811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.212159 (E_RNA) where: Base-Base interactions energy: -1954.211 where: short stacking energy: -843.266 Base-Backbone interact. energy: -1.512 local terms energy: -801.489228 where: bonds (distance) C4'-P energy: -129.954 bonds (distance) P-C4' energy: -140.462 flat angles C4'-P-C4' energy: -166.986 flat angles P-C4'-P energy: -109.759 tors. eta vs tors. theta energy: -254.328 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2641.213070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.213070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.633318 (E_RNA) where: Base-Base interactions energy: -1855.055 where: short stacking energy: -798.196 Base-Backbone interact. energy: 0.783 local terms energy: -789.361260 where: bonds (distance) C4'-P energy: -140.802 bonds (distance) P-C4' energy: -130.767 flat angles C4'-P-C4' energy: -158.459 flat angles P-C4'-P energy: -112.687 tors. eta vs tors. theta energy: -246.647 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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2622.593725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.593725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.197933 (E_RNA) where: Base-Base interactions energy: -1840.928 where: short stacking energy: -759.007 Base-Backbone interact. energy: 2.698 local terms energy: -791.967740 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -161.524 flat angles P-C4'-P energy: -103.688 tors. eta vs tors. theta energy: -254.718 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2475.342672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.342672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.920617 (E_RNA) where: Base-Base interactions energy: -1749.262 where: short stacking energy: -729.145 Base-Backbone interact. energy: -3.547 local terms energy: -727.111234 where: bonds (distance) C4'-P energy: -124.552 bonds (distance) P-C4' energy: -128.108 flat angles C4'-P-C4' energy: -157.714 flat angles P-C4'-P energy: -99.205 tors. eta vs tors. theta energy: -217.533 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2380.530133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.530133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.323681 (E_RNA) where: Base-Base interactions energy: -1692.413 where: short stacking energy: -710.388 Base-Backbone interact. energy: -1.962 local terms energy: -690.948758 where: bonds (distance) C4'-P energy: -107.013 bonds (distance) P-C4' energy: -127.296 flat angles C4'-P-C4' energy: -149.638 flat angles P-C4'-P energy: -96.761 tors. eta vs tors. theta energy: -210.242 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2335.224483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.224483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.127323 (E_RNA) where: Base-Base interactions energy: -1662.510 where: short stacking energy: -702.585 Base-Backbone interact. energy: -1.805 local terms energy: -674.811842 where: bonds (distance) C4'-P energy: -130.150 bonds (distance) P-C4' energy: -88.811 flat angles C4'-P-C4' energy: -154.886 flat angles P-C4'-P energy: -90.075 tors. eta vs tors. theta energy: -210.889 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2181.939549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.939549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.436295 (E_RNA) where: Base-Base interactions energy: -1561.391 where: short stacking energy: -634.683 Base-Backbone interact. energy: -1.598 local terms energy: -623.447499 where: bonds (distance) C4'-P energy: -109.985 bonds (distance) P-C4' energy: -123.396 flat angles C4'-P-C4' energy: -130.893 flat angles P-C4'-P energy: -66.707 tors. eta vs tors. theta energy: -192.467 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -2127.193371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.193371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.741222 (E_RNA) where: Base-Base interactions energy: -1524.085 where: short stacking energy: -625.879 Base-Backbone interact. energy: -3.220 local terms energy: -604.435975 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -99.447 flat angles C4'-P-C4' energy: -130.098 flat angles P-C4'-P energy: -85.783 tors. eta vs tors. theta energy: -176.145 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2853.220344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.220344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.013833 (E_RNA) where: Base-Base interactions energy: -1987.057 where: short stacking energy: -860.815 Base-Backbone interact. energy: -0.518 local terms energy: -870.438206 where: bonds (distance) C4'-P energy: -148.600 bonds (distance) P-C4' energy: -162.785 flat angles C4'-P-C4' energy: -166.959 flat angles P-C4'-P energy: -118.007 tors. eta vs tors. theta energy: -274.087 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2780.971621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.971621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.660511 (E_RNA) where: Base-Base interactions energy: -1944.140 where: short stacking energy: -811.020 Base-Backbone interact. energy: -3.358 local terms energy: -836.161904 where: bonds (distance) C4'-P energy: -148.338 bonds (distance) P-C4' energy: -149.002 flat angles C4'-P-C4' energy: -176.144 flat angles P-C4'-P energy: -113.536 tors. eta vs tors. theta energy: -249.143 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2734.201481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.201481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.404464 (E_RNA) where: Base-Base interactions energy: -1929.272 where: short stacking energy: -835.308 Base-Backbone interact. energy: 0.366 local terms energy: -809.499234 where: bonds (distance) C4'-P energy: -120.019 bonds (distance) P-C4' energy: -138.479 flat angles C4'-P-C4' energy: -175.862 flat angles P-C4'-P energy: -117.220 tors. eta vs tors. theta energy: -257.919 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: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2662.909427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.909427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.765272 (E_RNA) where: Base-Base interactions energy: -1900.940 where: short stacking energy: -802.688 Base-Backbone interact. energy: -0.799 local terms energy: -764.027045 where: bonds (distance) C4'-P energy: -141.336 bonds (distance) P-C4' energy: -125.010 flat angles C4'-P-C4' energy: -151.432 flat angles P-C4'-P energy: -104.834 tors. eta vs tors. theta energy: -241.416 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2582.125584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.125584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.898783 (E_RNA) where: Base-Base interactions energy: -1832.252 where: short stacking energy: -785.970 Base-Backbone interact. energy: 0.266 local terms energy: -758.912548 where: bonds (distance) C4'-P energy: -118.544 bonds (distance) P-C4' energy: -136.309 flat angles C4'-P-C4' energy: -160.261 flat angles P-C4'-P energy: -107.455 tors. eta vs tors. theta energy: -236.344 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2501.514931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.514931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.325856 (E_RNA) where: Base-Base interactions energy: -1764.619 where: short stacking energy: -728.930 Base-Backbone interact. energy: -4.907 local terms energy: -737.800020 where: bonds (distance) C4'-P energy: -130.423 bonds (distance) P-C4' energy: -123.728 flat angles C4'-P-C4' energy: -152.733 flat angles P-C4'-P energy: -105.622 tors. eta vs tors. theta energy: -225.295 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2418.832943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.832943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.729682 (E_RNA) where: Base-Base interactions energy: -1674.780 where: short stacking energy: -713.510 Base-Backbone interact. energy: -1.545 local terms energy: -748.404357 where: bonds (distance) C4'-P energy: -125.593 bonds (distance) P-C4' energy: -136.314 flat angles C4'-P-C4' energy: -158.471 flat angles P-C4'-P energy: -104.378 tors. eta vs tors. theta energy: -223.649 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2311.934105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.934105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.151097 (E_RNA) where: Base-Base interactions energy: -1708.316 where: short stacking energy: -695.717 Base-Backbone interact. energy: 0.455 local terms energy: -608.290750 where: bonds (distance) C4'-P energy: -108.219 bonds (distance) P-C4' energy: -69.103 flat angles C4'-P-C4' energy: -139.441 flat angles P-C4'-P energy: -82.371 tors. eta vs tors. theta energy: -209.158 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -2095.537617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.537617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.009049 (E_RNA) where: Base-Base interactions energy: -1494.880 where: short stacking energy: -599.657 Base-Backbone interact. energy: 0.309 local terms energy: -610.437628 where: bonds (distance) C4'-P energy: -113.714 bonds (distance) P-C4' energy: -121.714 flat angles C4'-P-C4' energy: -129.700 flat angles P-C4'-P energy: -91.152 tors. eta vs tors. theta energy: -154.158 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -2149.984529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.984529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.842314 (E_RNA) where: Base-Base interactions energy: -1508.339 where: short stacking energy: -641.435 Base-Backbone interact. energy: -1.561 local terms energy: -644.941977 where: bonds (distance) C4'-P energy: -116.061 bonds (distance) P-C4' energy: -104.125 flat angles C4'-P-C4' energy: -143.501 flat angles P-C4'-P energy: -91.703 tors. eta vs tors. theta energy: -189.552 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2858.194962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.194962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.477245 (E_RNA) where: Base-Base interactions energy: -2002.972 where: short stacking energy: -876.301 Base-Backbone interact. energy: -1.799 local terms energy: -858.706062 where: bonds (distance) C4'-P energy: -139.768 bonds (distance) P-C4' energy: -150.698 flat angles C4'-P-C4' energy: -181.298 flat angles P-C4'-P energy: -120.341 tors. eta vs tors. theta energy: -266.601 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2821.696289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.696289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.812727 (E_RNA) where: Base-Base interactions energy: -1984.913 where: short stacking energy: -811.973 Base-Backbone interact. energy: -2.732 local terms energy: -836.167510 where: bonds (distance) C4'-P energy: -147.834 bonds (distance) P-C4' energy: -152.994 flat angles C4'-P-C4' energy: -163.908 flat angles P-C4'-P energy: -119.927 tors. eta vs tors. theta energy: -251.505 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2710.985868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.985868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.398913 (E_RNA) where: Base-Base interactions energy: -1925.531 where: short stacking energy: -843.159 Base-Backbone interact. energy: -2.869 local terms energy: -784.998914 where: bonds (distance) C4'-P energy: -131.319 bonds (distance) P-C4' energy: -136.868 flat angles C4'-P-C4' energy: -150.770 flat angles P-C4'-P energy: -116.890 tors. eta vs tors. theta energy: -249.152 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2642.227148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.227148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.180123 (E_RNA) where: Base-Base interactions energy: -1872.971 where: short stacking energy: -786.425 Base-Backbone interact. energy: -1.816 local terms energy: -770.393515 where: bonds (distance) C4'-P energy: -128.088 bonds (distance) P-C4' energy: -133.446 flat angles C4'-P-C4' energy: -160.835 flat angles P-C4'-P energy: -108.334 tors. eta vs tors. theta energy: -239.690 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2586.540555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.540555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.575649 (E_RNA) where: Base-Base interactions energy: -1805.807 where: short stacking energy: -767.036 Base-Backbone interact. energy: -1.981 local terms energy: -782.787618 where: bonds (distance) C4'-P energy: -144.513 bonds (distance) P-C4' energy: -142.410 flat angles C4'-P-C4' energy: -166.379 flat angles P-C4'-P energy: -93.805 tors. eta vs tors. theta energy: -235.680 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2477.423555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.423555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.437271 (E_RNA) where: Base-Base interactions energy: -1751.308 where: short stacking energy: -742.536 Base-Backbone interact. energy: -0.063 local terms energy: -732.066946 where: bonds (distance) C4'-P energy: -117.445 bonds (distance) P-C4' energy: -143.563 flat angles C4'-P-C4' energy: -149.982 flat angles P-C4'-P energy: -105.044 tors. eta vs tors. theta energy: -216.033 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2391.330329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.330329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.472468 (E_RNA) where: Base-Base interactions energy: -1673.312 where: short stacking energy: -703.731 Base-Backbone interact. energy: -0.130 local terms energy: -726.029818 where: bonds (distance) C4'-P energy: -114.776 bonds (distance) P-C4' energy: -137.553 flat angles C4'-P-C4' energy: -152.363 flat angles P-C4'-P energy: -108.862 tors. eta vs tors. theta energy: -212.475 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2318.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.013563 (E_RNA) where: Base-Base interactions energy: -1639.097 where: short stacking energy: -676.242 Base-Backbone interact. energy: -1.915 local terms energy: -688.001303 where: bonds (distance) C4'-P energy: -113.723 bonds (distance) P-C4' energy: -125.521 flat angles C4'-P-C4' energy: -148.422 flat angles P-C4'-P energy: -88.114 tors. eta vs tors. theta energy: -212.222 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2157.751043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.751043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.445873 (E_RNA) where: Base-Base interactions energy: -1525.779 where: short stacking energy: -644.000 Base-Backbone interact. energy: -1.648 local terms energy: -641.018373 where: bonds (distance) C4'-P energy: -106.405 bonds (distance) P-C4' energy: -128.850 flat angles C4'-P-C4' energy: -143.201 flat angles P-C4'-P energy: -86.650 tors. eta vs tors. theta energy: -175.912 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -2075.815111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.815111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.313409 (E_RNA) where: Base-Base interactions energy: -1516.831 where: short stacking energy: -624.294 Base-Backbone interact. energy: -1.460 local terms energy: -563.021455 where: bonds (distance) C4'-P energy: -75.570 bonds (distance) P-C4' energy: -117.442 flat angles C4'-P-C4' energy: -132.466 flat angles P-C4'-P energy: -70.294 tors. eta vs tors. theta energy: -167.249 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2848.212801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.212801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.276595 (E_RNA) where: Base-Base interactions energy: -1992.028 where: short stacking energy: -886.252 Base-Backbone interact. energy: -1.311 local terms energy: -860.938233 where: bonds (distance) C4'-P energy: -155.271 bonds (distance) P-C4' energy: -145.303 flat angles C4'-P-C4' energy: -177.726 flat angles P-C4'-P energy: -117.033 tors. eta vs tors. theta energy: -265.605 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2802.855885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.855885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.158047 (E_RNA) where: Base-Base interactions energy: -1964.029 where: short stacking energy: -844.002 Base-Backbone interact. energy: -1.619 local terms energy: -839.509106 where: bonds (distance) C4'-P energy: -139.908 bonds (distance) P-C4' energy: -150.398 flat angles C4'-P-C4' energy: -168.870 flat angles P-C4'-P energy: -123.406 tors. eta vs tors. theta energy: -256.927 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2734.466368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.466368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.548459 (E_RNA) where: Base-Base interactions energy: -1921.956 where: short stacking energy: -838.631 Base-Backbone interact. energy: -1.258 local terms energy: -813.334200 where: bonds (distance) C4'-P energy: -143.954 bonds (distance) P-C4' energy: -147.320 flat angles C4'-P-C4' energy: -160.867 flat angles P-C4'-P energy: -105.604 tors. eta vs tors. theta energy: -255.590 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2651.888882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.888882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.227205 (E_RNA) where: Base-Base interactions energy: -1889.880 where: short stacking energy: -777.835 Base-Backbone interact. energy: 2.009 local terms energy: -766.355802 where: bonds (distance) C4'-P energy: -132.486 bonds (distance) P-C4' energy: -134.528 flat angles C4'-P-C4' energy: -159.467 flat angles P-C4'-P energy: -112.676 tors. eta vs tors. theta energy: -227.199 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2606.871245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.871245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.290493 (E_RNA) where: Base-Base interactions energy: -1847.270 where: short stacking energy: -798.269 Base-Backbone interact. energy: 2.165 local terms energy: -765.185723 where: bonds (distance) C4'-P energy: -115.385 bonds (distance) P-C4' energy: -143.671 flat angles C4'-P-C4' energy: -156.108 flat angles P-C4'-P energy: -114.920 tors. eta vs tors. theta energy: -235.101 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2474.098520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.098520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.040147 (E_RNA) where: Base-Base interactions energy: -1747.240 where: short stacking energy: -737.908 Base-Backbone interact. energy: -2.610 local terms energy: -727.189385 where: bonds (distance) C4'-P energy: -133.734 bonds (distance) P-C4' energy: -130.214 flat angles C4'-P-C4' energy: -158.314 flat angles P-C4'-P energy: -85.497 tors. eta vs tors. theta energy: -219.430 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2391.780402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.780402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.959187 (E_RNA) where: Base-Base interactions energy: -1679.713 where: short stacking energy: -698.724 Base-Backbone interact. energy: -1.355 local terms energy: -716.890475 where: bonds (distance) C4'-P energy: -124.521 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -167.525 flat angles P-C4'-P energy: -95.338 tors. eta vs tors. theta energy: -218.658 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2279.317897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.317897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.037048 (E_RNA) where: Base-Base interactions energy: -1637.725 where: short stacking energy: -703.173 Base-Backbone interact. energy: -0.323 local terms energy: -646.989083 where: bonds (distance) C4'-P energy: -95.450 bonds (distance) P-C4' energy: -128.653 flat angles C4'-P-C4' energy: -122.298 flat angles P-C4'-P energy: -94.603 tors. eta vs tors. theta energy: -205.984 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -2127.512519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.512519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.784798 (E_RNA) where: Base-Base interactions energy: -1537.143 where: short stacking energy: -623.177 Base-Backbone interact. energy: 1.741 local terms energy: -596.383099 where: bonds (distance) C4'-P energy: -104.165 bonds (distance) P-C4' energy: -114.312 flat angles C4'-P-C4' energy: -134.923 flat angles P-C4'-P energy: -72.968 tors. eta vs tors. theta energy: -170.015 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -2069.636265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.636265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.833259 (E_RNA) where: Base-Base interactions energy: -1489.198 where: short stacking energy: -622.091 Base-Backbone interact. energy: 0.651 local terms energy: -588.286001 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -121.973 flat angles C4'-P-C4' energy: -122.553 flat angles P-C4'-P energy: -75.702 tors. eta vs tors. theta energy: -175.463 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: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2863.708414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.708414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.566544 (E_RNA) where: Base-Base interactions energy: -2012.382 where: short stacking energy: -853.080 Base-Backbone interact. energy: -2.903 local terms energy: -857.281916 where: bonds (distance) C4'-P energy: -147.242 bonds (distance) P-C4' energy: -152.119 flat angles C4'-P-C4' energy: -174.082 flat angles P-C4'-P energy: -118.875 tors. eta vs tors. theta energy: -264.963 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: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2802.792190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.792190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.923559 (E_RNA) where: Base-Base interactions energy: -1972.289 where: short stacking energy: -851.287 Base-Backbone interact. energy: -2.626 local terms energy: -832.008299 where: bonds (distance) C4'-P energy: -138.844 bonds (distance) P-C4' energy: -150.594 flat angles C4'-P-C4' energy: -183.964 flat angles P-C4'-P energy: -95.882 tors. eta vs tors. theta energy: -262.725 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2708.450828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.450828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.175304 (E_RNA) where: Base-Base interactions energy: -1900.927 where: short stacking energy: -813.637 Base-Backbone interact. energy: -2.671 local terms energy: -806.577314 where: bonds (distance) C4'-P energy: -140.812 bonds (distance) P-C4' energy: -133.737 flat angles C4'-P-C4' energy: -170.031 flat angles P-C4'-P energy: -124.587 tors. eta vs tors. theta energy: -237.410 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2690.855036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.855036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.863553 (E_RNA) where: Base-Base interactions energy: -1905.269 where: short stacking energy: -800.585 Base-Backbone interact. energy: -1.786 local terms energy: -785.808473 where: bonds (distance) C4'-P energy: -134.857 bonds (distance) P-C4' energy: -138.058 flat angles C4'-P-C4' energy: -168.260 flat angles P-C4'-P energy: -96.812 tors. eta vs tors. theta energy: -247.822 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2632.463853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.463853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.340411 (E_RNA) where: Base-Base interactions energy: -1823.982 where: short stacking energy: -796.910 Base-Backbone interact. energy: 1.334 local terms energy: -816.692633 where: bonds (distance) C4'-P energy: -149.737 bonds (distance) P-C4' energy: -145.087 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -111.214 tors. eta vs tors. theta energy: -245.471 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2476.788236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.788236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.189679 (E_RNA) where: Base-Base interactions energy: -1736.862 where: short stacking energy: -723.815 Base-Backbone interact. energy: -4.184 local terms energy: -738.144318 where: bonds (distance) C4'-P energy: -124.687 bonds (distance) P-C4' energy: -126.112 flat angles C4'-P-C4' energy: -155.171 flat angles P-C4'-P energy: -100.376 tors. eta vs tors. theta energy: -231.798 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2389.275205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.275205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.985542 (E_RNA) where: Base-Base interactions energy: -1702.900 where: short stacking energy: -747.569 Base-Backbone interact. energy: -1.622 local terms energy: -696.463509 where: bonds (distance) C4'-P energy: -114.764 bonds (distance) P-C4' energy: -124.374 flat angles C4'-P-C4' energy: -149.741 flat angles P-C4'-P energy: -86.564 tors. eta vs tors. theta energy: -221.021 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2381.007880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.007880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.871834 (E_RNA) where: Base-Base interactions energy: -1689.581 where: short stacking energy: -702.510 Base-Backbone interact. energy: -1.681 local terms energy: -692.609345 where: bonds (distance) C4'-P energy: -133.121 bonds (distance) P-C4' energy: -115.890 flat angles C4'-P-C4' energy: -140.781 flat angles P-C4'-P energy: -93.420 tors. eta vs tors. theta energy: -209.398 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -2177.040715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.040715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.853888 (E_RNA) where: Base-Base interactions energy: -1546.789 where: short stacking energy: -652.358 Base-Backbone interact. energy: 0.841 local terms energy: -636.905934 where: bonds (distance) C4'-P energy: -119.742 bonds (distance) P-C4' energy: -105.793 flat angles C4'-P-C4' energy: -135.082 flat angles P-C4'-P energy: -102.564 tors. eta vs tors. theta energy: -173.725 Dist. restrs. and SS energy: 5.813 (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: 118 Temperature: 1.350000 Total energy: -2065.313213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.313213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.782674 (E_RNA) where: Base-Base interactions energy: -1441.919 where: short stacking energy: -592.129 Base-Backbone interact. energy: -1.443 local terms energy: -629.421039 where: bonds (distance) C4'-P energy: -117.464 bonds (distance) P-C4' energy: -136.021 flat angles C4'-P-C4' energy: -129.461 flat angles P-C4'-P energy: -75.718 tors. eta vs tors. theta energy: -170.757 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2860.887832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.887832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.719792 (E_RNA) where: Base-Base interactions energy: -2030.135 where: short stacking energy: -884.389 Base-Backbone interact. energy: 0.996 local terms energy: -842.580799 where: bonds (distance) C4'-P energy: -151.350 bonds (distance) P-C4' energy: -142.826 flat angles C4'-P-C4' energy: -171.001 flat angles P-C4'-P energy: -116.726 tors. eta vs tors. theta energy: -260.678 Dist. restrs. and SS energy: 10.832 (S_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: -2834.903273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.903273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.181274 (E_RNA) where: Base-Base interactions energy: -1993.175 where: short stacking energy: -873.315 Base-Backbone interact. energy: -1.966 local terms energy: -842.039780 where: bonds (distance) C4'-P energy: -155.331 bonds (distance) P-C4' energy: -136.327 flat angles C4'-P-C4' energy: -172.043 flat angles P-C4'-P energy: -118.977 tors. eta vs tors. theta energy: -259.362 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2687.813290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.813290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.553413 (E_RNA) where: Base-Base interactions energy: -1891.042 where: short stacking energy: -823.166 Base-Backbone interact. energy: -3.635 local terms energy: -794.877304 where: bonds (distance) C4'-P energy: -129.908 bonds (distance) P-C4' energy: -150.203 flat angles C4'-P-C4' energy: -163.770 flat angles P-C4'-P energy: -114.047 tors. eta vs tors. theta energy: -236.949 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2667.972511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.972511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.028790 (E_RNA) where: Base-Base interactions energy: -1894.527 where: short stacking energy: -804.644 Base-Backbone interact. energy: -1.173 local terms energy: -777.328362 where: bonds (distance) C4'-P energy: -128.147 bonds (distance) P-C4' energy: -131.186 flat angles C4'-P-C4' energy: -169.474 flat angles P-C4'-P energy: -109.908 tors. eta vs tors. theta energy: -238.613 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2636.825840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.825840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.868158 (E_RNA) where: Base-Base interactions energy: -1849.464 where: short stacking energy: -793.169 Base-Backbone interact. energy: -0.630 local terms energy: -789.774296 where: bonds (distance) C4'-P energy: -128.339 bonds (distance) P-C4' energy: -138.290 flat angles C4'-P-C4' energy: -166.386 flat angles P-C4'-P energy: -117.155 tors. eta vs tors. theta energy: -239.603 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2505.094185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.094185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.154418 (E_RNA) where: Base-Base interactions energy: -1777.780 where: short stacking energy: -757.791 Base-Backbone interact. energy: -0.874 local terms energy: -729.500080 where: bonds (distance) C4'-P energy: -125.511 bonds (distance) P-C4' energy: -125.674 flat angles C4'-P-C4' energy: -150.293 flat angles P-C4'-P energy: -105.988 tors. eta vs tors. theta energy: -222.033 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2440.864241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.864241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.238457 (E_RNA) where: Base-Base interactions energy: -1717.010 where: short stacking energy: -735.263 Base-Backbone interact. energy: -1.264 local terms energy: -726.964186 where: bonds (distance) C4'-P energy: -124.366 bonds (distance) P-C4' energy: -131.539 flat angles C4'-P-C4' energy: -152.872 flat angles P-C4'-P energy: -86.642 tors. eta vs tors. theta energy: -231.544 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2378.016794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.016794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.820493 (E_RNA) where: Base-Base interactions energy: -1705.375 where: short stacking energy: -728.202 Base-Backbone interact. energy: 3.118 local terms energy: -678.563481 where: bonds (distance) C4'-P energy: -89.376 bonds (distance) P-C4' energy: -137.885 flat angles C4'-P-C4' energy: -150.238 flat angles P-C4'-P energy: -85.031 tors. eta vs tors. theta energy: -216.033 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -2226.021462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.021462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.080832 (E_RNA) where: Base-Base interactions energy: -1575.671 where: short stacking energy: -652.171 Base-Backbone interact. energy: -1.631 local terms energy: -655.779051 where: bonds (distance) C4'-P energy: -96.233 bonds (distance) P-C4' energy: -133.897 flat angles C4'-P-C4' energy: -141.519 flat angles P-C4'-P energy: -88.863 tors. eta vs tors. theta energy: -195.267 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -2095.618607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.618607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.045130 (E_RNA) where: Base-Base interactions energy: -1466.017 where: short stacking energy: -607.399 Base-Backbone interact. energy: -0.612 local terms energy: -635.416385 where: bonds (distance) C4'-P energy: -122.591 bonds (distance) P-C4' energy: -116.313 flat angles C4'-P-C4' energy: -135.102 flat angles P-C4'-P energy: -86.716 tors. eta vs tors. theta energy: -174.695 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2857.835490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.835490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.012841 (E_RNA) where: Base-Base interactions energy: -2012.645 where: short stacking energy: -865.601 Base-Backbone interact. energy: -1.980 local terms energy: -852.387796 where: bonds (distance) C4'-P energy: -140.541 bonds (distance) P-C4' energy: -143.031 flat angles C4'-P-C4' energy: -178.459 flat angles P-C4'-P energy: -125.578 tors. eta vs tors. theta energy: -264.779 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2832.799142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.799142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.631294 (E_RNA) where: Base-Base interactions energy: -2011.541 where: short stacking energy: -871.075 Base-Backbone interact. energy: -2.085 local terms energy: -822.004592 where: bonds (distance) C4'-P energy: -145.480 bonds (distance) P-C4' energy: -135.971 flat angles C4'-P-C4' energy: -167.827 flat angles P-C4'-P energy: -113.266 tors. eta vs tors. theta energy: -259.461 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2720.709955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.709955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.699094 (E_RNA) where: Base-Base interactions energy: -1919.984 where: short stacking energy: -820.332 Base-Backbone interact. energy: -2.010 local terms energy: -800.705005 where: bonds (distance) C4'-P energy: -134.035 bonds (distance) P-C4' energy: -138.070 flat angles C4'-P-C4' energy: -159.780 flat angles P-C4'-P energy: -113.147 tors. eta vs tors. theta energy: -255.673 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2664.022839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.022839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.057868 (E_RNA) where: Base-Base interactions energy: -1874.232 where: short stacking energy: -809.876 Base-Backbone interact. energy: -1.616 local terms energy: -792.210435 where: bonds (distance) C4'-P energy: -148.108 bonds (distance) P-C4' energy: -118.093 flat angles C4'-P-C4' energy: -173.676 flat angles P-C4'-P energy: -111.579 tors. eta vs tors. theta energy: -240.754 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: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2608.238815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.238815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.365485 (E_RNA) where: Base-Base interactions energy: -1835.752 where: short stacking energy: -797.551 Base-Backbone interact. energy: -3.565 local terms energy: -772.048467 where: bonds (distance) C4'-P energy: -113.956 bonds (distance) P-C4' energy: -153.577 flat angles C4'-P-C4' energy: -160.056 flat angles P-C4'-P energy: -103.318 tors. eta vs tors. theta energy: -241.141 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2475.541933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.541933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.334455 (E_RNA) where: Base-Base interactions energy: -1734.461 where: short stacking energy: -741.354 Base-Backbone interact. energy: -2.272 local terms energy: -742.601261 where: bonds (distance) C4'-P energy: -121.329 bonds (distance) P-C4' energy: -126.799 flat angles C4'-P-C4' energy: -161.716 flat angles P-C4'-P energy: -100.329 tors. eta vs tors. theta energy: -232.429 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2404.370932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.370932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.096258 (E_RNA) where: Base-Base interactions energy: -1701.779 where: short stacking energy: -731.161 Base-Backbone interact. energy: -3.815 local terms energy: -701.502241 where: bonds (distance) C4'-P energy: -115.107 bonds (distance) P-C4' energy: -130.378 flat angles C4'-P-C4' energy: -143.825 flat angles P-C4'-P energy: -93.179 tors. eta vs tors. theta energy: -219.012 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2304.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.540375 (E_RNA) where: Base-Base interactions energy: -1634.725 where: short stacking energy: -676.520 Base-Backbone interact. energy: -3.290 local terms energy: -673.525600 where: bonds (distance) C4'-P energy: -132.655 bonds (distance) P-C4' energy: -116.136 flat angles C4'-P-C4' energy: -130.781 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -200.562 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2203.483459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.483459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.130861 (E_RNA) where: Base-Base interactions energy: -1553.418 where: short stacking energy: -658.078 Base-Backbone interact. energy: 0.052 local terms energy: -655.765517 where: bonds (distance) C4'-P energy: -120.003 bonds (distance) P-C4' energy: -112.098 flat angles C4'-P-C4' energy: -127.788 flat angles P-C4'-P energy: -94.518 tors. eta vs tors. theta energy: -201.358 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: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -2029.184461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.184461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.134410 (E_RNA) where: Base-Base interactions energy: -1456.054 where: short stacking energy: -587.913 Base-Backbone interact. energy: -0.054 local terms energy: -578.026351 where: bonds (distance) C4'-P energy: -106.476 bonds (distance) P-C4' energy: -108.362 flat angles C4'-P-C4' energy: -121.582 flat angles P-C4'-P energy: -64.734 tors. eta vs tors. theta energy: -176.873 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2853.910589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.910589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.084228 (E_RNA) where: Base-Base interactions energy: -2014.389 where: short stacking energy: -855.056 Base-Backbone interact. energy: 1.988 local terms energy: -846.683641 where: bonds (distance) C4'-P energy: -142.518 bonds (distance) P-C4' energy: -141.943 flat angles C4'-P-C4' energy: -181.919 flat angles P-C4'-P energy: -124.299 tors. eta vs tors. theta energy: -256.004 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2799.592713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.592713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.898641 (E_RNA) where: Base-Base interactions energy: -1987.435 where: short stacking energy: -857.722 Base-Backbone interact. energy: 1.676 local terms energy: -815.140514 where: bonds (distance) C4'-P energy: -134.967 bonds (distance) P-C4' energy: -132.769 flat angles C4'-P-C4' energy: -174.247 flat angles P-C4'-P energy: -113.472 tors. eta vs tors. theta energy: -259.686 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2703.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.507306 (E_RNA) where: Base-Base interactions energy: -1912.165 where: short stacking energy: -825.050 Base-Backbone interact. energy: -1.713 local terms energy: -791.629675 where: bonds (distance) C4'-P energy: -130.667 bonds (distance) P-C4' energy: -141.820 flat angles C4'-P-C4' energy: -165.881 flat angles P-C4'-P energy: -97.651 tors. eta vs tors. theta energy: -255.611 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2638.495018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.660396 (E_RNA) where: Base-Base interactions energy: -1862.690 where: short stacking energy: -792.018 Base-Backbone interact. energy: -2.484 local terms energy: -779.485541 where: bonds (distance) C4'-P energy: -131.175 bonds (distance) P-C4' energy: -140.935 flat angles C4'-P-C4' energy: -157.183 flat angles P-C4'-P energy: -100.848 tors. eta vs tors. theta energy: -249.345 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2581.246993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.246993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.645236 (E_RNA) where: Base-Base interactions energy: -1814.837 where: short stacking energy: -777.709 Base-Backbone interact. energy: -2.824 local terms energy: -766.983631 where: bonds (distance) C4'-P energy: -121.905 bonds (distance) P-C4' energy: -138.080 flat angles C4'-P-C4' energy: -154.023 flat angles P-C4'-P energy: -120.710 tors. eta vs tors. theta energy: -232.266 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2464.110053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.110053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.583631 (E_RNA) where: Base-Base interactions energy: -1741.384 where: short stacking energy: -742.686 Base-Backbone interact. energy: -0.706 local terms energy: -728.494054 where: bonds (distance) C4'-P energy: -119.584 bonds (distance) P-C4' energy: -129.747 flat angles C4'-P-C4' energy: -161.723 flat angles P-C4'-P energy: -104.025 tors. eta vs tors. theta energy: -213.416 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2436.735043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.735043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.107924 (E_RNA) where: Base-Base interactions energy: -1727.153 where: short stacking energy: -701.438 Base-Backbone interact. energy: -2.127 local terms energy: -710.828258 where: bonds (distance) C4'-P energy: -138.247 bonds (distance) P-C4' energy: -135.693 flat angles C4'-P-C4' energy: -136.352 flat angles P-C4'-P energy: -87.020 tors. eta vs tors. theta energy: -213.516 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: 121 Temperature: 1.250000 Total energy: -2277.212898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.212898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.737819 (E_RNA) where: Base-Base interactions energy: -1648.340 where: short stacking energy: -689.565 Base-Backbone interact. energy: -2.943 local terms energy: -633.454483 where: bonds (distance) C4'-P energy: -99.686 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -126.774 flat angles P-C4'-P energy: -84.266 tors. eta vs tors. theta energy: -201.829 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2267.702891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.702891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.754908 (E_RNA) where: Base-Base interactions energy: -1637.658 where: short stacking energy: -680.545 Base-Backbone interact. energy: -1.703 local terms energy: -634.393937 where: bonds (distance) C4'-P energy: -96.559 bonds (distance) P-C4' energy: -102.501 flat angles C4'-P-C4' energy: -134.384 flat angles P-C4'-P energy: -91.224 tors. eta vs tors. theta energy: -209.726 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -2034.576970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.576970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.884718 (E_RNA) where: Base-Base interactions energy: -1469.502 where: short stacking energy: -611.059 Base-Backbone interact. energy: 0.651 local terms energy: -576.033222 where: bonds (distance) C4'-P energy: -101.813 bonds (distance) P-C4' energy: -101.230 flat angles C4'-P-C4' energy: -140.655 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -168.731 Dist. restrs. and SS energy: 10.308 (S_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: 122 Temperature: 0.900000 Total energy: -2848.422769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.422769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.348217 (E_RNA) where: Base-Base interactions energy: -2002.178 where: short stacking energy: -863.655 Base-Backbone interact. energy: -1.047 local terms energy: -850.123036 where: bonds (distance) C4'-P energy: -145.819 bonds (distance) P-C4' energy: -139.261 flat angles C4'-P-C4' energy: -173.746 flat angles P-C4'-P energy: -128.049 tors. eta vs tors. theta energy: -263.248 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2789.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.598136 (E_RNA) where: Base-Base interactions energy: -1962.801 where: short stacking energy: -859.490 Base-Backbone interact. energy: -0.241 local terms energy: -828.556613 where: bonds (distance) C4'-P energy: -149.808 bonds (distance) P-C4' energy: -138.297 flat angles C4'-P-C4' energy: -170.705 flat angles P-C4'-P energy: -108.874 tors. eta vs tors. theta energy: -260.872 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2699.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.259401 (E_RNA) where: Base-Base interactions energy: -1878.525 where: short stacking energy: -812.228 Base-Backbone interact. energy: -0.461 local terms energy: -824.273258 where: bonds (distance) C4'-P energy: -146.018 bonds (distance) P-C4' energy: -154.987 flat angles C4'-P-C4' energy: -172.028 flat angles P-C4'-P energy: -106.889 tors. eta vs tors. theta energy: -244.350 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2640.170799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.170799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.401044 (E_RNA) where: Base-Base interactions energy: -1873.752 where: short stacking energy: -786.994 Base-Backbone interact. energy: 1.661 local terms energy: -771.310151 where: bonds (distance) C4'-P energy: -117.104 bonds (distance) P-C4' energy: -136.199 flat angles C4'-P-C4' energy: -173.068 flat angles P-C4'-P energy: -105.644 tors. eta vs tors. theta energy: -239.296 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2570.338309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.338309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.189593 (E_RNA) where: Base-Base interactions energy: -1809.778 where: short stacking energy: -760.206 Base-Backbone interact. energy: -2.403 local terms energy: -762.008067 where: bonds (distance) C4'-P energy: -118.266 bonds (distance) P-C4' energy: -138.874 flat angles C4'-P-C4' energy: -161.620 flat angles P-C4'-P energy: -100.913 tors. eta vs tors. theta energy: -242.336 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2411.515542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.515542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.531388 (E_RNA) where: Base-Base interactions energy: -1686.624 where: short stacking energy: -707.717 Base-Backbone interact. energy: -2.112 local terms energy: -727.795257 where: bonds (distance) C4'-P energy: -116.093 bonds (distance) P-C4' energy: -138.635 flat angles C4'-P-C4' energy: -160.383 flat angles P-C4'-P energy: -98.053 tors. eta vs tors. theta energy: -214.632 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2410.561076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.561076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.727142 (E_RNA) where: Base-Base interactions energy: -1716.059 where: short stacking energy: -756.816 Base-Backbone interact. energy: -1.311 local terms energy: -698.357410 where: bonds (distance) C4'-P energy: -130.550 bonds (distance) P-C4' energy: -118.297 flat angles C4'-P-C4' energy: -141.263 flat angles P-C4'-P energy: -90.491 tors. eta vs tors. theta energy: -217.757 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2339.494877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.494877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.797396 (E_RNA) where: Base-Base interactions energy: -1680.991 where: short stacking energy: -682.904 Base-Backbone interact. energy: -1.164 local terms energy: -660.642831 where: bonds (distance) C4'-P energy: -114.680 bonds (distance) P-C4' energy: -123.230 flat angles C4'-P-C4' energy: -136.778 flat angles P-C4'-P energy: -86.746 tors. eta vs tors. theta energy: -199.208 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -2248.347774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.347774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.822874 (E_RNA) where: Base-Base interactions energy: -1574.177 where: short stacking energy: -682.242 Base-Backbone interact. energy: 1.948 local terms energy: -685.593155 where: bonds (distance) C4'-P energy: -104.342 bonds (distance) P-C4' energy: -110.852 flat angles C4'-P-C4' energy: -149.506 flat angles P-C4'-P energy: -102.134 tors. eta vs tors. theta energy: -218.759 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -2013.568526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.568526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.151986 (E_RNA) where: Base-Base interactions energy: -1465.497 where: short stacking energy: -594.264 Base-Backbone interact. energy: 0.953 local terms energy: -556.607595 where: bonds (distance) C4'-P energy: -120.976 bonds (distance) P-C4' energy: -103.140 flat angles C4'-P-C4' energy: -119.643 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -158.557 Dist. restrs. and SS energy: 7.583 (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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2838.081936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.081936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.398978 (E_RNA) where: Base-Base interactions energy: -2004.039 where: short stacking energy: -877.911 Base-Backbone interact. energy: -1.001 local terms energy: -840.358455 where: bonds (distance) C4'-P energy: -145.139 bonds (distance) P-C4' energy: -151.784 flat angles C4'-P-C4' energy: -161.777 flat angles P-C4'-P energy: -116.728 tors. eta vs tors. theta energy: -264.931 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2805.685878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.685878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.938996 (E_RNA) where: Base-Base interactions energy: -1991.009 where: short stacking energy: -885.392 Base-Backbone interact. energy: -4.603 local terms energy: -812.327215 where: bonds (distance) C4'-P energy: -139.599 bonds (distance) P-C4' energy: -131.841 flat angles C4'-P-C4' energy: -167.450 flat angles P-C4'-P energy: -103.023 tors. eta vs tors. theta energy: -270.413 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2698.517141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.517141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.943255 (E_RNA) where: Base-Base interactions energy: -1898.718 where: short stacking energy: -810.457 Base-Backbone interact. energy: -4.194 local terms energy: -803.032176 where: bonds (distance) C4'-P energy: -131.338 bonds (distance) P-C4' energy: -142.755 flat angles C4'-P-C4' energy: -173.234 flat angles P-C4'-P energy: -112.201 tors. eta vs tors. theta energy: -243.505 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2644.091520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.091520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.738129 (E_RNA) where: Base-Base interactions energy: -1865.070 where: short stacking energy: -783.920 Base-Backbone interact. energy: -2.329 local terms energy: -780.338692 where: bonds (distance) C4'-P energy: -142.279 bonds (distance) P-C4' energy: -142.567 flat angles C4'-P-C4' energy: -157.123 flat angles P-C4'-P energy: -104.683 tors. eta vs tors. theta energy: -233.687 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2592.140519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.140519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.805348 (E_RNA) where: Base-Base interactions energy: -1827.207 where: short stacking energy: -797.185 Base-Backbone interact. energy: -0.329 local terms energy: -768.269528 where: bonds (distance) C4'-P energy: -127.205 bonds (distance) P-C4' energy: -148.361 flat angles C4'-P-C4' energy: -158.620 flat angles P-C4'-P energy: -99.096 tors. eta vs tors. theta energy: -234.987 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2450.849697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.849697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.505921 (E_RNA) where: Base-Base interactions energy: -1746.547 where: short stacking energy: -726.733 Base-Backbone interact. energy: 4.744 local terms energy: -713.702629 where: bonds (distance) C4'-P energy: -120.886 bonds (distance) P-C4' energy: -117.103 flat angles C4'-P-C4' energy: -159.086 flat angles P-C4'-P energy: -104.984 tors. eta vs tors. theta energy: -211.643 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. 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: -2385.000692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.000692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.737955 (E_RNA) where: Base-Base interactions energy: -1675.695 where: short stacking energy: -714.308 Base-Backbone interact. energy: -3.165 local terms energy: -710.878318 where: bonds (distance) C4'-P energy: -118.717 bonds (distance) P-C4' energy: -131.980 flat angles C4'-P-C4' energy: -151.929 flat angles P-C4'-P energy: -94.168 tors. eta vs tors. theta energy: -214.085 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2311.630778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.630778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.662093 (E_RNA) where: Base-Base interactions energy: -1628.162 where: short stacking energy: -704.562 Base-Backbone interact. energy: 0.065 local terms energy: -687.565307 where: bonds (distance) C4'-P energy: -107.405 bonds (distance) P-C4' energy: -129.433 flat angles C4'-P-C4' energy: -150.905 flat angles P-C4'-P energy: -93.210 tors. eta vs tors. theta energy: -206.613 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -2211.853847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.743548 (E_RNA) where: Base-Base interactions energy: -1576.050 where: short stacking energy: -640.578 Base-Backbone interact. energy: -0.472 local terms energy: -641.222005 where: bonds (distance) C4'-P energy: -104.740 bonds (distance) P-C4' energy: -109.931 flat angles C4'-P-C4' energy: -146.310 flat angles P-C4'-P energy: -85.856 tors. eta vs tors. theta energy: -194.385 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -2052.499561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.499561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.633447 (E_RNA) where: Base-Base interactions energy: -1448.048 where: short stacking energy: -610.576 Base-Backbone interact. energy: -2.198 local terms energy: -615.387641 where: bonds (distance) C4'-P energy: -115.029 bonds (distance) P-C4' energy: -114.289 flat angles C4'-P-C4' energy: -132.525 flat angles P-C4'-P energy: -73.449 tors. eta vs tors. theta energy: -180.096 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2848.293082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.293082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.118425 (E_RNA) where: Base-Base interactions energy: -1984.978 where: short stacking energy: -831.936 Base-Backbone interact. energy: -3.007 local terms energy: -862.134020 where: bonds (distance) C4'-P energy: -162.000 bonds (distance) P-C4' energy: -153.359 flat angles C4'-P-C4' energy: -178.406 flat angles P-C4'-P energy: -112.439 tors. eta vs tors. theta energy: -255.930 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2795.191782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.191782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.029122 (E_RNA) where: Base-Base interactions energy: -1955.567 where: short stacking energy: -854.776 Base-Backbone interact. energy: -0.100 local terms energy: -846.362920 where: bonds (distance) C4'-P energy: -152.672 bonds (distance) P-C4' energy: -145.536 flat angles C4'-P-C4' energy: -158.788 flat angles P-C4'-P energy: -130.276 tors. eta vs tors. theta energy: -259.091 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2674.602887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.602887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.649473 (E_RNA) where: Base-Base interactions energy: -1863.107 where: short stacking energy: -789.458 Base-Backbone interact. energy: 1.934 local terms energy: -817.476939 where: bonds (distance) C4'-P energy: -154.202 bonds (distance) P-C4' energy: -144.474 flat angles C4'-P-C4' energy: -160.757 flat angles P-C4'-P energy: -122.649 tors. eta vs tors. theta energy: -235.394 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2676.070548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.070548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.705844 (E_RNA) where: Base-Base interactions energy: -1902.388 where: short stacking energy: -816.976 Base-Backbone interact. energy: -4.295 local terms energy: -773.023133 where: bonds (distance) C4'-P energy: -146.878 bonds (distance) P-C4' energy: -119.525 flat angles C4'-P-C4' energy: -164.496 flat angles P-C4'-P energy: -103.850 tors. eta vs tors. theta energy: -238.274 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2581.833031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.833031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.783051 (E_RNA) where: Base-Base interactions energy: -1817.083 where: short stacking energy: -757.796 Base-Backbone interact. energy: 0.995 local terms energy: -768.695333 where: bonds (distance) C4'-P energy: -134.553 bonds (distance) P-C4' energy: -121.792 flat angles C4'-P-C4' energy: -162.476 flat angles P-C4'-P energy: -117.018 tors. eta vs tors. theta energy: -232.855 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2464.597453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.597453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.244193 (E_RNA) where: Base-Base interactions energy: -1751.676 where: short stacking energy: -750.520 Base-Backbone interact. energy: -3.086 local terms energy: -713.482166 where: bonds (distance) C4'-P energy: -136.839 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -144.844 flat angles P-C4'-P energy: -79.806 tors. eta vs tors. theta energy: -225.457 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2368.908279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.908279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.451527 (E_RNA) where: Base-Base interactions energy: -1644.959 where: short stacking energy: -700.572 Base-Backbone interact. energy: 1.566 local terms energy: -730.058177 where: bonds (distance) C4'-P energy: -128.230 bonds (distance) P-C4' energy: -138.475 flat angles C4'-P-C4' energy: -159.035 flat angles P-C4'-P energy: -96.844 tors. eta vs tors. theta energy: -207.474 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2342.557998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.557998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.335849 (E_RNA) where: Base-Base interactions energy: -1646.978 where: short stacking energy: -688.926 Base-Backbone interact. energy: -2.066 local terms energy: -698.291317 where: bonds (distance) C4'-P energy: -116.464 bonds (distance) P-C4' energy: -148.333 flat angles C4'-P-C4' energy: -144.800 flat angles P-C4'-P energy: -90.454 tors. eta vs tors. theta energy: -198.240 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2240.973224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.973224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.167153 (E_RNA) where: Base-Base interactions energy: -1582.303 where: short stacking energy: -621.727 Base-Backbone interact. energy: 1.244 local terms energy: -664.108103 where: bonds (distance) C4'-P energy: -115.742 bonds (distance) P-C4' energy: -129.433 flat angles C4'-P-C4' energy: -154.967 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -182.500 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -2109.678876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.678876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.007110 (E_RNA) where: Base-Base interactions energy: -1485.766 where: short stacking energy: -593.810 Base-Backbone interact. energy: -0.024 local terms energy: -629.216337 where: bonds (distance) C4'-P energy: -98.706 bonds (distance) P-C4' energy: -124.941 flat angles C4'-P-C4' energy: -143.624 flat angles P-C4'-P energy: -86.704 tors. eta vs tors. theta energy: -175.241 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2880.488128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.488128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.493243 (E_RNA) where: Base-Base interactions energy: -2021.752 where: short stacking energy: -887.265 Base-Backbone interact. energy: -2.157 local terms energy: -858.584951 where: bonds (distance) C4'-P energy: -149.629 bonds (distance) P-C4' energy: -135.876 flat angles C4'-P-C4' energy: -186.234 flat angles P-C4'-P energy: -126.117 tors. eta vs tors. theta energy: -260.729 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2826.794350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.794350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.286664 (E_RNA) where: Base-Base interactions energy: -1975.934 where: short stacking energy: -865.198 Base-Backbone interact. energy: 1.513 local terms energy: -858.865167 where: bonds (distance) C4'-P energy: -135.415 bonds (distance) P-C4' energy: -157.434 flat angles C4'-P-C4' energy: -183.075 flat angles P-C4'-P energy: -123.843 tors. eta vs tors. theta energy: -259.098 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2691.839854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.839854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.345431 (E_RNA) where: Base-Base interactions energy: -1892.446 where: short stacking energy: -818.333 Base-Backbone interact. energy: -0.936 local terms energy: -804.963539 where: bonds (distance) C4'-P energy: -138.041 bonds (distance) P-C4' energy: -141.147 flat angles C4'-P-C4' energy: -161.472 flat angles P-C4'-P energy: -114.251 tors. eta vs tors. theta energy: -250.053 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2667.294562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.294562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.153596 (E_RNA) where: Base-Base interactions energy: -1862.207 where: short stacking energy: -801.281 Base-Backbone interact. energy: -2.482 local terms energy: -806.465210 where: bonds (distance) C4'-P energy: -133.166 bonds (distance) P-C4' energy: -142.700 flat angles C4'-P-C4' energy: -167.677 flat angles P-C4'-P energy: -117.027 tors. eta vs tors. theta energy: -245.896 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2623.561659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.561659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.495240 (E_RNA) where: Base-Base interactions energy: -1871.593 where: short stacking energy: -798.169 Base-Backbone interact. energy: 1.985 local terms energy: -759.887518 where: bonds (distance) C4'-P energy: -126.812 bonds (distance) P-C4' energy: -121.223 flat angles C4'-P-C4' energy: -166.914 flat angles P-C4'-P energy: -109.351 tors. eta vs tors. theta energy: -235.587 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2504.366273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.366273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.808570 (E_RNA) where: Base-Base interactions energy: -1741.988 where: short stacking energy: -743.177 Base-Backbone interact. energy: -2.243 local terms energy: -763.577990 where: bonds (distance) C4'-P energy: -132.692 bonds (distance) P-C4' energy: -149.512 flat angles C4'-P-C4' energy: -168.282 flat angles P-C4'-P energy: -107.730 tors. eta vs tors. theta energy: -205.361 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2370.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.008338 (E_RNA) where: Base-Base interactions energy: -1686.911 where: short stacking energy: -703.726 Base-Backbone interact. energy: -2.835 local terms energy: -685.261746 where: bonds (distance) C4'-P energy: -125.864 bonds (distance) P-C4' energy: -117.163 flat angles C4'-P-C4' energy: -157.571 flat angles P-C4'-P energy: -82.502 tors. eta vs tors. theta energy: -202.162 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2297.742571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.742571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.070267 (E_RNA) where: Base-Base interactions energy: -1653.295 where: short stacking energy: -672.769 Base-Backbone interact. energy: 3.829 local terms energy: -651.604135 where: bonds (distance) C4'-P energy: -113.257 bonds (distance) P-C4' energy: -126.822 flat angles C4'-P-C4' energy: -134.353 flat angles P-C4'-P energy: -80.580 tors. eta vs tors. theta energy: -196.593 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -2246.577026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.577026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.427927 (E_RNA) where: Base-Base interactions energy: -1571.413 where: short stacking energy: -655.357 Base-Backbone interact. energy: 6.329 local terms energy: -686.343851 where: bonds (distance) C4'-P energy: -124.594 bonds (distance) P-C4' energy: -115.638 flat angles C4'-P-C4' energy: -154.142 flat angles P-C4'-P energy: -90.748 tors. eta vs tors. theta energy: -201.222 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -2038.427410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.427410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.839441 (E_RNA) where: Base-Base interactions energy: -1464.346 where: short stacking energy: -596.830 Base-Backbone interact. energy: 1.901 local terms energy: -583.394844 where: bonds (distance) C4'-P energy: -111.483 bonds (distance) P-C4' energy: -91.821 flat angles C4'-P-C4' energy: -141.449 flat angles P-C4'-P energy: -69.053 tors. eta vs tors. theta energy: -169.589 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2859.056008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.056008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.853914 (E_RNA) where: Base-Base interactions energy: -2021.302 where: short stacking energy: -860.541 Base-Backbone interact. energy: -1.479 local terms energy: -841.072276 where: bonds (distance) C4'-P energy: -142.118 bonds (distance) P-C4' energy: -135.491 flat angles C4'-P-C4' energy: -174.180 flat angles P-C4'-P energy: -127.185 tors. eta vs tors. theta energy: -262.098 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: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2791.459583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.459583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.736259 (E_RNA) where: Base-Base interactions energy: -1956.096 where: short stacking energy: -842.772 Base-Backbone interact. energy: -0.581 local terms energy: -840.058627 where: bonds (distance) C4'-P energy: -137.881 bonds (distance) P-C4' energy: -155.069 flat angles C4'-P-C4' energy: -172.238 flat angles P-C4'-P energy: -113.620 tors. eta vs tors. theta energy: -261.251 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2712.899685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.899685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.344243 (E_RNA) where: Base-Base interactions energy: -1936.172 where: short stacking energy: -807.583 Base-Backbone interact. energy: -0.752 local terms energy: -779.420293 where: bonds (distance) C4'-P energy: -128.352 bonds (distance) P-C4' energy: -144.333 flat angles C4'-P-C4' energy: -153.134 flat angles P-C4'-P energy: -108.874 tors. eta vs tors. theta energy: -244.727 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: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2693.058596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.058596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.326663 (E_RNA) where: Base-Base interactions energy: -1906.632 where: short stacking energy: -831.533 Base-Backbone interact. energy: -0.863 local terms energy: -790.831283 where: bonds (distance) C4'-P energy: -133.371 bonds (distance) P-C4' energy: -128.771 flat angles C4'-P-C4' energy: -165.921 flat angles P-C4'-P energy: -113.901 tors. eta vs tors. theta energy: -248.868 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2612.128103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.128103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.193201 (E_RNA) where: Base-Base interactions energy: -1849.210 where: short stacking energy: -779.409 Base-Backbone interact. energy: 0.183 local terms energy: -767.166527 where: bonds (distance) C4'-P energy: -113.466 bonds (distance) P-C4' energy: -139.822 flat angles C4'-P-C4' energy: -162.605 flat angles P-C4'-P energy: -105.652 tors. eta vs tors. theta energy: -245.622 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2514.789348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.789348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.122848 (E_RNA) where: Base-Base interactions energy: -1787.451 where: short stacking energy: -777.752 Base-Backbone interact. energy: 0.201 local terms energy: -730.873517 where: bonds (distance) C4'-P energy: -119.770 bonds (distance) P-C4' energy: -132.527 flat angles C4'-P-C4' energy: -163.457 flat angles P-C4'-P energy: -87.181 tors. eta vs tors. theta energy: -227.938 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2399.721189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.721189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.041908 (E_RNA) where: Base-Base interactions energy: -1680.359 where: short stacking energy: -706.648 Base-Backbone interact. energy: -1.488 local terms energy: -725.195014 where: bonds (distance) C4'-P energy: -139.860 bonds (distance) P-C4' energy: -128.463 flat angles C4'-P-C4' energy: -145.983 flat angles P-C4'-P energy: -94.311 tors. eta vs tors. theta energy: -216.579 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2346.184469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.184469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.286401 (E_RNA) where: Base-Base interactions energy: -1637.579 where: short stacking energy: -687.084 Base-Backbone interact. energy: -1.888 local terms energy: -711.819882 where: bonds (distance) C4'-P energy: -136.290 bonds (distance) P-C4' energy: -117.905 flat angles C4'-P-C4' energy: -143.338 flat angles P-C4'-P energy: -102.150 tors. eta vs tors. theta energy: -212.137 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -2244.513261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.513261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.194085 (E_RNA) where: Base-Base interactions energy: -1618.404 where: short stacking energy: -660.392 Base-Backbone interact. energy: 1.942 local terms energy: -631.731756 where: bonds (distance) C4'-P energy: -122.343 bonds (distance) P-C4' energy: -107.896 flat angles C4'-P-C4' energy: -129.929 flat angles P-C4'-P energy: -80.007 tors. eta vs tors. theta energy: -191.557 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: 126 Temperature: 1.350000 Total energy: -2013.768209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.768209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.776567 (E_RNA) where: Base-Base interactions energy: -1435.339 where: short stacking energy: -585.474 Base-Backbone interact. energy: 6.061 local terms energy: -600.498509 where: bonds (distance) C4'-P energy: -95.038 bonds (distance) P-C4' energy: -125.006 flat angles C4'-P-C4' energy: -133.512 flat angles P-C4'-P energy: -76.356 tors. eta vs tors. theta energy: -170.587 Dist. restrs. and SS energy: 16.008 (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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2846.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.332562 (E_RNA) where: Base-Base interactions energy: -2006.101 where: short stacking energy: -870.334 Base-Backbone interact. energy: -2.553 local terms energy: -841.678095 where: bonds (distance) C4'-P energy: -158.071 bonds (distance) P-C4' energy: -143.087 flat angles C4'-P-C4' energy: -168.272 flat angles P-C4'-P energy: -107.608 tors. eta vs tors. theta energy: -264.639 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2818.451904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.451904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.060555 (E_RNA) where: Base-Base interactions energy: -1995.797 where: short stacking energy: -855.540 Base-Backbone interact. energy: -1.436 local terms energy: -827.827654 where: bonds (distance) C4'-P energy: -132.133 bonds (distance) P-C4' energy: -139.425 flat angles C4'-P-C4' energy: -181.498 flat angles P-C4'-P energy: -116.579 tors. eta vs tors. theta energy: -258.193 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2708.545000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.545000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.794002 (E_RNA) where: Base-Base interactions energy: -1917.242 where: short stacking energy: -814.333 Base-Backbone interact. energy: -2.499 local terms energy: -792.053036 where: bonds (distance) C4'-P energy: -151.158 bonds (distance) P-C4' energy: -134.415 flat angles C4'-P-C4' energy: -160.521 flat angles P-C4'-P energy: -97.524 tors. eta vs tors. theta energy: -248.434 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2661.746874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.746874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.176017 (E_RNA) where: Base-Base interactions energy: -1890.313 where: short stacking energy: -819.029 Base-Backbone interact. energy: -2.693 local terms energy: -775.170029 where: bonds (distance) C4'-P energy: -131.071 bonds (distance) P-C4' energy: -131.816 flat angles C4'-P-C4' energy: -159.858 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -246.161 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2599.278074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.278074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.774578 (E_RNA) where: Base-Base interactions energy: -1826.045 where: short stacking energy: -770.908 Base-Backbone interact. energy: -0.416 local terms energy: -778.313778 where: bonds (distance) C4'-P energy: -136.819 bonds (distance) P-C4' energy: -134.851 flat angles C4'-P-C4' energy: -151.887 flat angles P-C4'-P energy: -101.097 tors. eta vs tors. theta energy: -253.659 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2460.449815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.449815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.409678 (E_RNA) where: Base-Base interactions energy: -1713.117 where: short stacking energy: -723.847 Base-Backbone interact. energy: -2.687 local terms energy: -748.605485 where: bonds (distance) C4'-P energy: -122.454 bonds (distance) P-C4' energy: -135.440 flat angles C4'-P-C4' energy: -161.720 flat angles P-C4'-P energy: -101.331 tors. eta vs tors. theta energy: -227.660 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2437.143347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.143347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.862682 (E_RNA) where: Base-Base interactions energy: -1746.062 where: short stacking energy: -735.902 Base-Backbone interact. energy: -3.176 local terms energy: -691.624840 where: bonds (distance) C4'-P energy: -125.320 bonds (distance) P-C4' energy: -113.971 flat angles C4'-P-C4' energy: -145.645 flat angles P-C4'-P energy: -84.698 tors. eta vs tors. theta energy: -221.990 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2276.174308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.174308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.645930 (E_RNA) where: Base-Base interactions energy: -1603.187 where: short stacking energy: -680.538 Base-Backbone interact. energy: -2.090 local terms energy: -677.368952 where: bonds (distance) C4'-P energy: -124.843 bonds (distance) P-C4' energy: -118.752 flat angles C4'-P-C4' energy: -137.824 flat angles P-C4'-P energy: -92.755 tors. eta vs tors. theta energy: -203.195 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2184.388119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.388119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.990941 (E_RNA) where: Base-Base interactions energy: -1534.004 where: short stacking energy: -662.609 Base-Backbone interact. energy: -1.824 local terms energy: -656.162706 where: bonds (distance) C4'-P energy: -116.430 bonds (distance) P-C4' energy: -129.113 flat angles C4'-P-C4' energy: -144.303 flat angles P-C4'-P energy: -76.335 tors. eta vs tors. theta energy: -189.982 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -2005.573046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.573046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.676799 (E_RNA) where: Base-Base interactions energy: -1434.394 where: short stacking energy: -588.733 Base-Backbone interact. energy: 0.373 local terms energy: -582.655668 where: bonds (distance) C4'-P energy: -89.280 bonds (distance) P-C4' energy: -117.498 flat angles C4'-P-C4' energy: -124.985 flat angles P-C4'-P energy: -83.044 tors. eta vs tors. theta energy: -167.848 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2854.267006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.267006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.647426 (E_RNA) where: Base-Base interactions energy: -2004.697 where: short stacking energy: -860.733 Base-Backbone interact. energy: -2.181 local terms energy: -850.769700 where: bonds (distance) C4'-P energy: -146.694 bonds (distance) P-C4' energy: -155.072 flat angles C4'-P-C4' energy: -172.795 flat angles P-C4'-P energy: -122.582 tors. eta vs tors. theta energy: -253.627 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2824.172204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.172204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.320953 (E_RNA) where: Base-Base interactions energy: -1980.762 where: short stacking energy: -859.293 Base-Backbone interact. energy: -2.152 local terms energy: -847.407067 where: bonds (distance) C4'-P energy: -160.156 bonds (distance) P-C4' energy: -138.867 flat angles C4'-P-C4' energy: -177.012 flat angles P-C4'-P energy: -112.027 tors. eta vs tors. theta energy: -259.346 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2674.115284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.115284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.461004 (E_RNA) where: Base-Base interactions energy: -1875.459 where: short stacking energy: -791.047 Base-Backbone interact. energy: -0.344 local terms energy: -802.658161 where: bonds (distance) C4'-P energy: -135.227 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -164.682 flat angles P-C4'-P energy: -120.517 tors. eta vs tors. theta energy: -248.033 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2657.114180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.114180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.239384 (E_RNA) where: Base-Base interactions energy: -1878.385 where: short stacking energy: -786.587 Base-Backbone interact. energy: -2.711 local terms energy: -780.143499 where: bonds (distance) C4'-P energy: -140.483 bonds (distance) P-C4' energy: -123.908 flat angles C4'-P-C4' energy: -165.223 flat angles P-C4'-P energy: -104.245 tors. eta vs tors. theta energy: -246.285 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2574.527728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.527728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.380091 (E_RNA) where: Base-Base interactions energy: -1826.105 where: short stacking energy: -777.718 Base-Backbone interact. energy: -2.644 local terms energy: -748.631106 where: bonds (distance) C4'-P energy: -129.937 bonds (distance) P-C4' energy: -126.739 flat angles C4'-P-C4' energy: -155.642 flat angles P-C4'-P energy: -100.560 tors. eta vs tors. theta energy: -235.754 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2505.396197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.396197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.343691 (E_RNA) where: Base-Base interactions energy: -1773.895 where: short stacking energy: -762.525 Base-Backbone interact. energy: 3.982 local terms energy: -739.430259 where: bonds (distance) C4'-P energy: -119.593 bonds (distance) P-C4' energy: -132.668 flat angles C4'-P-C4' energy: -154.342 flat angles P-C4'-P energy: -102.949 tors. eta vs tors. theta energy: -229.879 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2389.500097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.500097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.002987 (E_RNA) where: Base-Base interactions energy: -1681.498 where: short stacking energy: -704.261 Base-Backbone interact. energy: -2.502 local terms energy: -708.002517 where: bonds (distance) C4'-P energy: -121.536 bonds (distance) P-C4' energy: -141.442 flat angles C4'-P-C4' energy: -160.402 flat angles P-C4'-P energy: -80.183 tors. eta vs tors. theta energy: -204.439 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2282.078962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.078962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.985243 (E_RNA) where: Base-Base interactions energy: -1601.165 where: short stacking energy: -671.588 Base-Backbone interact. energy: -2.831 local terms energy: -681.989219 where: bonds (distance) C4'-P energy: -125.698 bonds (distance) P-C4' energy: -135.460 flat angles C4'-P-C4' energy: -140.884 flat angles P-C4'-P energy: -96.501 tors. eta vs tors. theta energy: -183.445 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -2157.123681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.123681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.408223 (E_RNA) where: Base-Base interactions energy: -1502.764 where: short stacking energy: -608.236 Base-Backbone interact. energy: 0.141 local terms energy: -660.784640 where: bonds (distance) C4'-P energy: -116.055 bonds (distance) P-C4' energy: -139.583 flat angles C4'-P-C4' energy: -134.531 flat angles P-C4'-P energy: -96.118 tors. eta vs tors. theta energy: -174.497 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -2141.583664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.583664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.760090 (E_RNA) where: Base-Base interactions energy: -1528.720 where: short stacking energy: -634.785 Base-Backbone interact. energy: -0.566 local terms energy: -618.474543 where: bonds (distance) C4'-P energy: -98.662 bonds (distance) P-C4' energy: -117.398 flat angles C4'-P-C4' energy: -130.279 flat angles P-C4'-P energy: -87.436 tors. eta vs tors. theta energy: -184.700 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2877.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.361037 (E_RNA) where: Base-Base interactions energy: -2043.916 where: short stacking energy: -874.714 Base-Backbone interact. energy: -1.342 local terms energy: -837.102679 where: bonds (distance) C4'-P energy: -135.882 bonds (distance) P-C4' energy: -130.677 flat angles C4'-P-C4' energy: -180.757 flat angles P-C4'-P energy: -129.965 tors. eta vs tors. theta energy: -259.822 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2813.534891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.534891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.633551 (E_RNA) where: Base-Base interactions energy: -1968.911 where: short stacking energy: -851.288 Base-Backbone interact. energy: -0.961 local terms energy: -850.761205 where: bonds (distance) C4'-P energy: -138.228 bonds (distance) P-C4' energy: -157.894 flat angles C4'-P-C4' energy: -177.933 flat angles P-C4'-P energy: -121.214 tors. eta vs tors. theta energy: -255.492 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2674.063457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.063457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.829955 (E_RNA) where: Base-Base interactions energy: -1865.465 where: short stacking energy: -797.596 Base-Backbone interact. energy: -2.001 local terms energy: -810.363506 where: bonds (distance) C4'-P energy: -134.157 bonds (distance) P-C4' energy: -142.737 flat angles C4'-P-C4' energy: -169.069 flat angles P-C4'-P energy: -118.916 tors. eta vs tors. theta energy: -245.484 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2660.130335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.130335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.074747 (E_RNA) where: Base-Base interactions energy: -1899.066 where: short stacking energy: -795.471 Base-Backbone interact. energy: 0.675 local terms energy: -767.683171 where: bonds (distance) C4'-P energy: -123.244 bonds (distance) P-C4' energy: -113.350 flat angles C4'-P-C4' energy: -169.571 flat angles P-C4'-P energy: -117.244 tors. eta vs tors. theta energy: -244.274 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2550.700395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.700395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.042122 (E_RNA) where: Base-Base interactions energy: -1810.192 where: short stacking energy: -755.202 Base-Backbone interact. energy: -2.970 local terms energy: -740.879807 where: bonds (distance) C4'-P energy: -129.244 bonds (distance) P-C4' energy: -131.429 flat angles C4'-P-C4' energy: -147.718 flat angles P-C4'-P energy: -109.311 tors. eta vs tors. theta energy: -223.177 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2432.410663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.410663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.321966 (E_RNA) where: Base-Base interactions energy: -1716.711 where: short stacking energy: -709.371 Base-Backbone interact. energy: -6.306 local terms energy: -711.305908 where: bonds (distance) C4'-P energy: -130.206 bonds (distance) P-C4' energy: -130.755 flat angles C4'-P-C4' energy: -154.070 flat angles P-C4'-P energy: -89.110 tors. eta vs tors. theta energy: -207.165 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2387.735155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.735155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.173757 (E_RNA) where: Base-Base interactions energy: -1683.516 where: short stacking energy: -726.760 Base-Backbone interact. energy: -1.339 local terms energy: -706.318926 where: bonds (distance) C4'-P energy: -130.958 bonds (distance) P-C4' energy: -113.470 flat angles C4'-P-C4' energy: -158.283 flat angles P-C4'-P energy: -94.841 tors. eta vs tors. theta energy: -208.767 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2328.018466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.018466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.628346 (E_RNA) where: Base-Base interactions energy: -1675.943 where: short stacking energy: -702.643 Base-Backbone interact. energy: 2.414 local terms energy: -657.098540 where: bonds (distance) C4'-P energy: -114.418 bonds (distance) P-C4' energy: -120.769 flat angles C4'-P-C4' energy: -137.941 flat angles P-C4'-P energy: -83.011 tors. eta vs tors. theta energy: -200.960 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2113.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.239170 (E_RNA) where: Base-Base interactions energy: -1508.758 where: short stacking energy: -600.135 Base-Backbone interact. energy: -1.109 local terms energy: -605.371918 where: bonds (distance) C4'-P energy: -109.100 bonds (distance) P-C4' energy: -120.191 flat angles C4'-P-C4' energy: -141.559 flat angles P-C4'-P energy: -74.524 tors. eta vs tors. theta energy: -159.997 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -2141.538492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.538492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.630076 (E_RNA) where: Base-Base interactions energy: -1541.437 where: short stacking energy: -636.443 Base-Backbone interact. energy: 3.135 local terms energy: -607.328266 where: bonds (distance) C4'-P energy: -111.208 bonds (distance) P-C4' energy: -99.625 flat angles C4'-P-C4' energy: -124.470 flat angles P-C4'-P energy: -96.283 tors. eta vs tors. theta energy: -175.742 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2850.994596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.994596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.869401 (E_RNA) where: Base-Base interactions energy: -2005.567 where: short stacking energy: -842.504 Base-Backbone interact. energy: 1.858 local terms energy: -853.160739 where: bonds (distance) C4'-P energy: -148.118 bonds (distance) P-C4' energy: -150.481 flat angles C4'-P-C4' energy: -185.748 flat angles P-C4'-P energy: -113.448 tors. eta vs tors. theta energy: -255.365 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2815.363341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.363341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.055270 (E_RNA) where: Base-Base interactions energy: -1996.709 where: short stacking energy: -867.696 Base-Backbone interact. energy: -1.181 local terms energy: -825.165412 where: bonds (distance) C4'-P energy: -129.436 bonds (distance) P-C4' energy: -150.915 flat angles C4'-P-C4' energy: -174.556 flat angles P-C4'-P energy: -108.192 tors. eta vs tors. theta energy: -262.066 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2711.301894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.301894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.895395 (E_RNA) where: Base-Base interactions energy: -1925.030 where: short stacking energy: -821.815 Base-Backbone interact. energy: -3.123 local terms energy: -788.741853 where: bonds (distance) C4'-P energy: -128.517 bonds (distance) P-C4' energy: -137.572 flat angles C4'-P-C4' energy: -164.308 flat angles P-C4'-P energy: -107.236 tors. eta vs tors. theta energy: -251.109 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2677.512997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.512997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.463320 (E_RNA) where: Base-Base interactions energy: -1906.016 where: short stacking energy: -802.704 Base-Backbone interact. energy: -1.348 local terms energy: -776.099691 where: bonds (distance) C4'-P energy: -131.352 bonds (distance) P-C4' energy: -137.732 flat angles C4'-P-C4' energy: -160.726 flat angles P-C4'-P energy: -108.650 tors. eta vs tors. theta energy: -237.639 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2526.679960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.679960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.226597 (E_RNA) where: Base-Base interactions energy: -1792.284 where: short stacking energy: -762.000 Base-Backbone interact. energy: -2.094 local terms energy: -737.848811 where: bonds (distance) C4'-P energy: -133.146 bonds (distance) P-C4' energy: -125.481 flat angles C4'-P-C4' energy: -150.935 flat angles P-C4'-P energy: -94.759 tors. eta vs tors. theta energy: -233.528 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2433.344519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.344519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.027486 (E_RNA) where: Base-Base interactions energy: -1712.175 where: short stacking energy: -719.317 Base-Backbone interact. energy: 0.613 local terms energy: -725.464886 where: bonds (distance) C4'-P energy: -123.459 bonds (distance) P-C4' energy: -129.997 flat angles C4'-P-C4' energy: -156.299 flat angles P-C4'-P energy: -101.683 tors. eta vs tors. theta energy: -214.027 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2387.323956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.323956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.061502 (E_RNA) where: Base-Base interactions energy: -1680.349 where: short stacking energy: -718.306 Base-Backbone interact. energy: -1.522 local terms energy: -708.190219 where: bonds (distance) C4'-P energy: -117.722 bonds (distance) P-C4' energy: -121.514 flat angles C4'-P-C4' energy: -150.658 flat angles P-C4'-P energy: -94.247 tors. eta vs tors. theta energy: -224.050 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2304.898717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.422101 (E_RNA) where: Base-Base interactions energy: -1633.976 where: short stacking energy: -681.190 Base-Backbone interact. energy: 0.076 local terms energy: -673.521308 where: bonds (distance) C4'-P energy: -122.537 bonds (distance) P-C4' energy: -105.093 flat angles C4'-P-C4' energy: -147.867 flat angles P-C4'-P energy: -99.241 tors. eta vs tors. theta energy: -198.783 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -2272.984650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.984650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.862064 (E_RNA) where: Base-Base interactions energy: -1628.319 where: short stacking energy: -665.282 Base-Backbone interact. energy: -0.403 local terms energy: -646.139847 where: bonds (distance) C4'-P energy: -111.324 bonds (distance) P-C4' energy: -133.449 flat angles C4'-P-C4' energy: -111.630 flat angles P-C4'-P energy: -87.851 tors. eta vs tors. theta energy: -201.885 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -2072.086860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.086860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.187995 (E_RNA) where: Base-Base interactions energy: -1470.205 where: short stacking energy: -617.304 Base-Backbone interact. energy: 1.312 local terms energy: -612.294998 where: bonds (distance) C4'-P energy: -107.182 bonds (distance) P-C4' energy: -115.990 flat angles C4'-P-C4' energy: -135.766 flat angles P-C4'-P energy: -81.721 tors. eta vs tors. theta energy: -171.635 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2870.824422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.824422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.346950 (E_RNA) where: Base-Base interactions energy: -2020.398 where: short stacking energy: -879.168 Base-Backbone interact. energy: -3.964 local terms energy: -851.985277 where: bonds (distance) C4'-P energy: -153.450 bonds (distance) P-C4' energy: -146.946 flat angles C4'-P-C4' energy: -177.840 flat angles P-C4'-P energy: -113.739 tors. eta vs tors. theta energy: -260.009 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2801.841748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.841748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.045111 (E_RNA) where: Base-Base interactions energy: -1958.048 where: short stacking energy: -862.286 Base-Backbone interact. energy: -1.252 local terms energy: -849.744797 where: bonds (distance) C4'-P energy: -140.777 bonds (distance) P-C4' energy: -147.155 flat angles C4'-P-C4' energy: -170.651 flat angles P-C4'-P energy: -121.441 tors. eta vs tors. theta energy: -269.721 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: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2754.376871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.376871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.236256 (E_RNA) where: Base-Base interactions energy: -1927.885 where: short stacking energy: -830.124 Base-Backbone interact. energy: -1.359 local terms energy: -829.992707 where: bonds (distance) C4'-P energy: -136.449 bonds (distance) P-C4' energy: -146.843 flat angles C4'-P-C4' energy: -175.917 flat angles P-C4'-P energy: -110.268 tors. eta vs tors. theta energy: -260.517 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2683.475725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.475725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.950945 (E_RNA) where: Base-Base interactions energy: -1902.962 where: short stacking energy: -784.032 Base-Backbone interact. energy: -2.495 local terms energy: -784.493401 where: bonds (distance) C4'-P energy: -127.840 bonds (distance) P-C4' energy: -145.391 flat angles C4'-P-C4' energy: -169.006 flat angles P-C4'-P energy: -108.680 tors. eta vs tors. theta energy: -233.577 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2569.725997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.725997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.801945 (E_RNA) where: Base-Base interactions energy: -1825.172 where: short stacking energy: -773.790 Base-Backbone interact. energy: -0.806 local terms energy: -749.823893 where: bonds (distance) C4'-P energy: -125.592 bonds (distance) P-C4' energy: -131.551 flat angles C4'-P-C4' energy: -165.289 flat angles P-C4'-P energy: -96.431 tors. eta vs tors. theta energy: -230.961 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2501.837311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.837311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.447610 (E_RNA) where: Base-Base interactions energy: -1776.665 where: short stacking energy: -748.372 Base-Backbone interact. energy: -1.344 local terms energy: -725.439087 where: bonds (distance) C4'-P energy: -124.833 bonds (distance) P-C4' energy: -128.699 flat angles C4'-P-C4' energy: -150.077 flat angles P-C4'-P energy: -89.627 tors. eta vs tors. theta energy: -232.203 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2420.513659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.513659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.155871 (E_RNA) where: Base-Base interactions energy: -1711.220 where: short stacking energy: -711.213 Base-Backbone interact. energy: -0.294 local terms energy: -710.642739 where: bonds (distance) C4'-P energy: -127.093 bonds (distance) P-C4' energy: -141.591 flat angles C4'-P-C4' energy: -149.255 flat angles P-C4'-P energy: -79.734 tors. eta vs tors. theta energy: -212.969 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2288.012737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.012737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.238617 (E_RNA) where: Base-Base interactions energy: -1644.445 where: short stacking energy: -681.872 Base-Backbone interact. energy: -3.451 local terms energy: -648.342383 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -124.369 flat angles C4'-P-C4' energy: -140.805 flat angles P-C4'-P energy: -89.062 tors. eta vs tors. theta energy: -189.874 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2284.449694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.449694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.890343 (E_RNA) where: Base-Base interactions energy: -1607.532 where: short stacking energy: -687.539 Base-Backbone interact. energy: -1.003 local terms energy: -680.355737 where: bonds (distance) C4'-P energy: -105.841 bonds (distance) P-C4' energy: -129.348 flat angles C4'-P-C4' energy: -148.937 flat angles P-C4'-P energy: -94.867 tors. eta vs tors. theta energy: -201.363 Dist. restrs. and SS energy: 4.441 (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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -2063.151996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.151996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.546939 (E_RNA) where: Base-Base interactions energy: -1461.719 where: short stacking energy: -606.596 Base-Backbone interact. energy: 2.040 local terms energy: -612.868317 where: bonds (distance) C4'-P energy: -95.160 bonds (distance) P-C4' energy: -126.290 flat angles C4'-P-C4' energy: -143.840 flat angles P-C4'-P energy: -87.916 tors. eta vs tors. theta energy: -159.662 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2825.015432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.015432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.701392 (E_RNA) where: Base-Base interactions energy: -1986.656 where: short stacking energy: -860.602 Base-Backbone interact. energy: -0.398 local terms energy: -842.648153 where: bonds (distance) C4'-P energy: -142.329 bonds (distance) P-C4' energy: -146.332 flat angles C4'-P-C4' energy: -170.168 flat angles P-C4'-P energy: -123.674 tors. eta vs tors. theta energy: -260.145 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2802.135656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.135656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.120277 (E_RNA) where: Base-Base interactions energy: -1956.344 where: short stacking energy: -854.896 Base-Backbone interact. energy: -0.230 local terms energy: -852.546045 where: bonds (distance) C4'-P energy: -142.935 bonds (distance) P-C4' energy: -154.780 flat angles C4'-P-C4' energy: -165.868 flat angles P-C4'-P energy: -120.078 tors. eta vs tors. theta energy: -268.886 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2730.109751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.109751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.740272 (E_RNA) where: Base-Base interactions energy: -1884.682 where: short stacking energy: -796.008 Base-Backbone interact. energy: -2.967 local terms energy: -847.090548 where: bonds (distance) C4'-P energy: -145.742 bonds (distance) P-C4' energy: -163.604 flat angles C4'-P-C4' energy: -173.341 flat angles P-C4'-P energy: -110.692 tors. eta vs tors. theta energy: -253.712 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2698.695835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.695835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.897391 (E_RNA) where: Base-Base interactions energy: -1915.641 where: short stacking energy: -818.918 Base-Backbone interact. energy: -1.769 local terms energy: -786.488267 where: bonds (distance) C4'-P energy: -152.117 bonds (distance) P-C4' energy: -128.267 flat angles C4'-P-C4' energy: -160.795 flat angles P-C4'-P energy: -105.359 tors. eta vs tors. theta energy: -239.951 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2581.985645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.985645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.787223 (E_RNA) where: Base-Base interactions energy: -1835.630 where: short stacking energy: -781.017 Base-Backbone interact. energy: -2.747 local terms energy: -750.410126 where: bonds (distance) C4'-P energy: -129.624 bonds (distance) P-C4' energy: -125.446 flat angles C4'-P-C4' energy: -161.276 flat angles P-C4'-P energy: -103.122 tors. eta vs tors. theta energy: -230.943 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2422.890707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.890707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.660486 (E_RNA) where: Base-Base interactions energy: -1710.978 where: short stacking energy: -717.830 Base-Backbone interact. energy: -4.290 local terms energy: -712.391955 where: bonds (distance) C4'-P energy: -126.486 bonds (distance) P-C4' energy: -126.974 flat angles C4'-P-C4' energy: -142.895 flat angles P-C4'-P energy: -98.012 tors. eta vs tors. theta energy: -218.025 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2385.686445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.686445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.015627 (E_RNA) where: Base-Base interactions energy: -1705.250 where: short stacking energy: -704.838 Base-Backbone interact. energy: -2.478 local terms energy: -679.287241 where: bonds (distance) C4'-P energy: -123.385 bonds (distance) P-C4' energy: -123.287 flat angles C4'-P-C4' energy: -154.581 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -215.085 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2306.186610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.186610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.287590 (E_RNA) where: Base-Base interactions energy: -1621.190 where: short stacking energy: -688.222 Base-Backbone interact. energy: -0.858 local terms energy: -689.239458 where: bonds (distance) C4'-P energy: -113.630 bonds (distance) P-C4' energy: -133.072 flat angles C4'-P-C4' energy: -144.487 flat angles P-C4'-P energy: -88.427 tors. eta vs tors. theta energy: -209.624 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2260.046323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.046323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.232129 (E_RNA) where: Base-Base interactions energy: -1572.530 where: short stacking energy: -675.831 Base-Backbone interact. energy: -0.418 local terms energy: -692.283783 where: bonds (distance) C4'-P energy: -113.055 bonds (distance) P-C4' energy: -129.379 flat angles C4'-P-C4' energy: -162.079 flat angles P-C4'-P energy: -83.113 tors. eta vs tors. theta energy: -204.657 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -2080.924050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.924050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.397172 (E_RNA) where: Base-Base interactions energy: -1501.170 where: short stacking energy: -619.071 Base-Backbone interact. energy: 1.869 local terms energy: -591.095953 where: bonds (distance) C4'-P energy: -82.483 bonds (distance) P-C4' energy: -119.064 flat angles C4'-P-C4' energy: -143.115 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -174.057 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2842.695200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.695200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.988929 (E_RNA) where: Base-Base interactions energy: -2010.777 where: short stacking energy: -860.055 Base-Backbone interact. energy: -5.337 local terms energy: -832.874508 where: bonds (distance) C4'-P energy: -146.839 bonds (distance) P-C4' energy: -136.428 flat angles C4'-P-C4' energy: -172.519 flat angles P-C4'-P energy: -115.730 tors. eta vs tors. theta energy: -261.359 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2817.846839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.846839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.085656 (E_RNA) where: Base-Base interactions energy: -1977.733 where: short stacking energy: -857.402 Base-Backbone interact. energy: -1.032 local terms energy: -845.321388 where: bonds (distance) C4'-P energy: -132.616 bonds (distance) P-C4' energy: -150.913 flat angles C4'-P-C4' energy: -174.068 flat angles P-C4'-P energy: -115.497 tors. eta vs tors. theta energy: -272.228 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2726.915414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.915414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.049460 (E_RNA) where: Base-Base interactions energy: -1919.169 where: short stacking energy: -802.855 Base-Backbone interact. energy: -1.102 local terms energy: -811.777872 where: bonds (distance) C4'-P energy: -132.963 bonds (distance) P-C4' energy: -147.761 flat angles C4'-P-C4' energy: -175.925 flat angles P-C4'-P energy: -110.772 tors. eta vs tors. theta energy: -244.357 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2688.212716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.212716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.994020 (E_RNA) where: Base-Base interactions energy: -1897.149 where: short stacking energy: -802.658 Base-Backbone interact. energy: -1.645 local terms energy: -793.199488 where: bonds (distance) C4'-P energy: -137.306 bonds (distance) P-C4' energy: -147.705 flat angles C4'-P-C4' energy: -159.472 flat angles P-C4'-P energy: -107.400 tors. eta vs tors. theta energy: -241.318 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2558.372867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.372867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.134834 (E_RNA) where: Base-Base interactions energy: -1821.644 where: short stacking energy: -744.960 Base-Backbone interact. energy: -2.431 local terms energy: -741.060153 where: bonds (distance) C4'-P energy: -124.764 bonds (distance) P-C4' energy: -148.839 flat angles C4'-P-C4' energy: -137.870 flat angles P-C4'-P energy: -102.771 tors. eta vs tors. theta energy: -226.816 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2436.945387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.945387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.602726 (E_RNA) where: Base-Base interactions energy: -1719.868 where: short stacking energy: -752.458 Base-Backbone interact. energy: 5.871 local terms energy: -727.605145 where: bonds (distance) C4'-P energy: -122.820 bonds (distance) P-C4' energy: -126.697 flat angles C4'-P-C4' energy: -153.354 flat angles P-C4'-P energy: -97.425 tors. eta vs tors. theta energy: -227.309 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2385.673861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.673861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.561568 (E_RNA) where: Base-Base interactions energy: -1691.522 where: short stacking energy: -707.889 Base-Backbone interact. energy: -1.355 local terms energy: -695.685097 where: bonds (distance) C4'-P energy: -123.430 bonds (distance) P-C4' energy: -113.154 flat angles C4'-P-C4' energy: -145.492 flat angles P-C4'-P energy: -97.544 tors. eta vs tors. theta energy: -216.066 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2284.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.638548 (E_RNA) where: Base-Base interactions energy: -1610.062 where: short stacking energy: -664.389 Base-Backbone interact. energy: 1.131 local terms energy: -678.707924 where: bonds (distance) C4'-P energy: -121.250 bonds (distance) P-C4' energy: -127.462 flat angles C4'-P-C4' energy: -146.747 flat angles P-C4'-P energy: -86.795 tors. eta vs tors. theta energy: -196.454 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2263.236300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.236300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.909344 (E_RNA) where: Base-Base interactions energy: -1635.941 where: short stacking energy: -675.271 Base-Backbone interact. energy: -0.444 local terms energy: -631.523785 where: bonds (distance) C4'-P energy: -94.281 bonds (distance) P-C4' energy: -113.507 flat angles C4'-P-C4' energy: -134.192 flat angles P-C4'-P energy: -92.272 tors. eta vs tors. theta energy: -197.271 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -2081.582004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.582004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.464361 (E_RNA) where: Base-Base interactions energy: -1508.572 where: short stacking energy: -613.198 Base-Backbone interact. energy: -1.898 local terms energy: -576.994465 where: bonds (distance) C4'-P energy: -121.973 bonds (distance) P-C4' energy: -101.354 flat angles C4'-P-C4' energy: -124.607 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -169.619 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2848.401610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.401610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.042531 (E_RNA) where: Base-Base interactions energy: -2009.625 where: short stacking energy: -882.059 Base-Backbone interact. energy: -3.367 local terms energy: -842.049776 where: bonds (distance) C4'-P energy: -149.974 bonds (distance) P-C4' energy: -146.664 flat angles C4'-P-C4' energy: -172.029 flat angles P-C4'-P energy: -110.582 tors. eta vs tors. theta energy: -262.801 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2809.317511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.317511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.675771 (E_RNA) where: Base-Base interactions energy: -1985.906 where: short stacking energy: -857.114 Base-Backbone interact. energy: -2.124 local terms energy: -829.645524 where: bonds (distance) C4'-P energy: -132.656 bonds (distance) P-C4' energy: -150.248 flat angles C4'-P-C4' energy: -161.347 flat angles P-C4'-P energy: -121.525 tors. eta vs tors. theta energy: -263.869 Dist. restrs. and SS energy: 8.358 (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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2755.850593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.850593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.357399 (E_RNA) where: Base-Base interactions energy: -1926.280 where: short stacking energy: -819.250 Base-Backbone interact. energy: -3.231 local terms energy: -831.845744 where: bonds (distance) C4'-P energy: -141.969 bonds (distance) P-C4' energy: -157.416 flat angles C4'-P-C4' energy: -173.197 flat angles P-C4'-P energy: -111.332 tors. eta vs tors. theta energy: -247.932 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2701.032759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.032759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.249168 (E_RNA) where: Base-Base interactions energy: -1888.416 where: short stacking energy: -835.965 Base-Backbone interact. energy: -4.667 local terms energy: -811.166271 where: bonds (distance) C4'-P energy: -136.218 bonds (distance) P-C4' energy: -139.251 flat angles C4'-P-C4' energy: -173.384 flat angles P-C4'-P energy: -117.503 tors. eta vs tors. theta energy: -244.811 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2588.129900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.129900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.468758 (E_RNA) where: Base-Base interactions energy: -1857.174 where: short stacking energy: -769.854 Base-Backbone interact. energy: -1.826 local terms energy: -735.468545 where: bonds (distance) C4'-P energy: -125.210 bonds (distance) P-C4' energy: -129.693 flat angles C4'-P-C4' energy: -157.338 flat angles P-C4'-P energy: -97.228 tors. eta vs tors. theta energy: -226.000 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2490.761980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.761980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.771437 (E_RNA) where: Base-Base interactions energy: -1762.818 where: short stacking energy: -773.313 Base-Backbone interact. energy: 0.492 local terms energy: -734.446004 where: bonds (distance) C4'-P energy: -121.604 bonds (distance) P-C4' energy: -130.100 flat angles C4'-P-C4' energy: -164.110 flat angles P-C4'-P energy: -95.987 tors. eta vs tors. theta energy: -222.646 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2393.659537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.659537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.211357 (E_RNA) where: Base-Base interactions energy: -1681.408 where: short stacking energy: -706.304 Base-Backbone interact. energy: -1.204 local terms energy: -713.599079 where: bonds (distance) C4'-P energy: -112.024 bonds (distance) P-C4' energy: -134.445 flat angles C4'-P-C4' energy: -155.774 flat angles P-C4'-P energy: -95.416 tors. eta vs tors. theta energy: -215.940 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2317.058520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.058520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.781847 (E_RNA) where: Base-Base interactions energy: -1658.409 where: short stacking energy: -682.097 Base-Backbone interact. energy: 0.900 local terms energy: -664.272730 where: bonds (distance) C4'-P energy: -112.187 bonds (distance) P-C4' energy: -115.162 flat angles C4'-P-C4' energy: -141.561 flat angles P-C4'-P energy: -92.374 tors. eta vs tors. theta energy: -202.989 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2277.591213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.591213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.369533 (E_RNA) where: Base-Base interactions energy: -1601.865 where: short stacking energy: -664.731 Base-Backbone interact. energy: 2.412 local terms energy: -680.916974 where: bonds (distance) C4'-P energy: -130.037 bonds (distance) P-C4' energy: -115.880 flat angles C4'-P-C4' energy: -152.084 flat angles P-C4'-P energy: -77.467 tors. eta vs tors. theta energy: -205.449 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -2058.585016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.585016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.099742 (E_RNA) where: Base-Base interactions energy: -1496.391 where: short stacking energy: -606.491 Base-Backbone interact. energy: -0.036 local terms energy: -571.672891 where: bonds (distance) C4'-P energy: -79.064 bonds (distance) P-C4' energy: -95.046 flat angles C4'-P-C4' energy: -136.335 flat angles P-C4'-P energy: -86.206 tors. eta vs tors. theta energy: -175.021 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2889.607143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.607143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.141382 (E_RNA) where: Base-Base interactions energy: -2018.496 where: short stacking energy: -887.304 Base-Backbone interact. energy: -0.874 local terms energy: -875.772167 where: bonds (distance) C4'-P energy: -151.697 bonds (distance) P-C4' energy: -146.589 flat angles C4'-P-C4' energy: -177.552 flat angles P-C4'-P energy: -128.967 tors. eta vs tors. theta energy: -270.967 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: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2819.246040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.246040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.363411 (E_RNA) where: Base-Base interactions energy: -1983.258 where: short stacking energy: -841.072 Base-Backbone interact. energy: -1.759 local terms energy: -840.347151 where: bonds (distance) C4'-P energy: -147.254 bonds (distance) P-C4' energy: -139.055 flat angles C4'-P-C4' energy: -176.173 flat angles P-C4'-P energy: -114.739 tors. eta vs tors. theta energy: -263.126 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2722.994618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.994618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.918576 (E_RNA) where: Base-Base interactions energy: -1920.660 where: short stacking energy: -831.571 Base-Backbone interact. energy: 2.233 local terms energy: -809.491170 where: bonds (distance) C4'-P energy: -137.680 bonds (distance) P-C4' energy: -138.239 flat angles C4'-P-C4' energy: -167.311 flat angles P-C4'-P energy: -108.639 tors. eta vs tors. theta energy: -257.622 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2659.476270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.476270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.423239 (E_RNA) where: Base-Base interactions energy: -1863.721 where: short stacking energy: -800.895 Base-Backbone interact. energy: -3.151 local terms energy: -795.551075 where: bonds (distance) C4'-P energy: -142.820 bonds (distance) P-C4' energy: -140.061 flat angles C4'-P-C4' energy: -162.363 flat angles P-C4'-P energy: -104.069 tors. eta vs tors. theta energy: -246.237 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2626.058910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.058910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.056847 (E_RNA) where: Base-Base interactions energy: -1862.639 where: short stacking energy: -803.925 Base-Backbone interact. energy: -3.350 local terms energy: -767.068666 where: bonds (distance) C4'-P energy: -129.491 bonds (distance) P-C4' energy: -127.412 flat angles C4'-P-C4' energy: -148.128 flat angles P-C4'-P energy: -109.515 tors. eta vs tors. theta energy: -252.523 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2485.952362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.952362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.953162 (E_RNA) where: Base-Base interactions energy: -1745.668 where: short stacking energy: -756.069 Base-Backbone interact. energy: -3.130 local terms energy: -744.154982 where: bonds (distance) C4'-P energy: -126.000 bonds (distance) P-C4' energy: -138.245 flat angles C4'-P-C4' energy: -158.630 flat angles P-C4'-P energy: -103.412 tors. eta vs tors. theta energy: -217.869 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2407.496801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.496801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.161333 (E_RNA) where: Base-Base interactions energy: -1692.356 where: short stacking energy: -706.507 Base-Backbone interact. energy: 1.673 local terms energy: -719.478883 where: bonds (distance) C4'-P energy: -140.750 bonds (distance) P-C4' energy: -128.222 flat angles C4'-P-C4' energy: -152.691 flat angles P-C4'-P energy: -94.136 tors. eta vs tors. theta energy: -203.681 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2342.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.129589 (E_RNA) where: Base-Base interactions energy: -1669.823 where: short stacking energy: -705.541 Base-Backbone interact. energy: -0.483 local terms energy: -678.824095 where: bonds (distance) C4'-P energy: -103.174 bonds (distance) P-C4' energy: -126.871 flat angles C4'-P-C4' energy: -142.539 flat angles P-C4'-P energy: -95.790 tors. eta vs tors. theta energy: -210.449 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2237.198543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.198543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.850430 (E_RNA) where: Base-Base interactions energy: -1600.065 where: short stacking energy: -665.354 Base-Backbone interact. energy: 2.047 local terms energy: -646.832668 where: bonds (distance) C4'-P energy: -114.459 bonds (distance) P-C4' energy: -121.107 flat angles C4'-P-C4' energy: -127.888 flat angles P-C4'-P energy: -87.650 tors. eta vs tors. theta energy: -195.728 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -2046.484135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.484135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.012769 (E_RNA) where: Base-Base interactions energy: -1460.723 where: short stacking energy: -616.284 Base-Backbone interact. energy: 1.047 local terms energy: -592.336070 where: bonds (distance) C4'-P energy: -103.708 bonds (distance) P-C4' energy: -105.118 flat angles C4'-P-C4' energy: -124.715 flat angles P-C4'-P energy: -80.054 tors. eta vs tors. theta energy: -178.741 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2869.972421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.972421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.216074 (E_RNA) where: Base-Base interactions energy: -2006.644 where: short stacking energy: -865.740 Base-Backbone interact. energy: -2.413 local terms energy: -866.158994 where: bonds (distance) C4'-P energy: -144.318 bonds (distance) P-C4' energy: -150.955 flat angles C4'-P-C4' energy: -182.521 flat angles P-C4'-P energy: -125.459 tors. eta vs tors. theta energy: -262.906 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2815.144413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.144413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.373015 (E_RNA) where: Base-Base interactions energy: -1993.497 where: short stacking energy: -871.676 Base-Backbone interact. energy: -2.334 local terms energy: -827.541772 where: bonds (distance) C4'-P energy: -145.500 bonds (distance) P-C4' energy: -141.977 flat angles C4'-P-C4' energy: -166.694 flat angles P-C4'-P energy: -119.426 tors. eta vs tors. theta energy: -253.945 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2730.257679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.257679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.788624 (E_RNA) where: Base-Base interactions energy: -1921.468 where: short stacking energy: -817.060 Base-Backbone interact. energy: -2.689 local terms energy: -811.630904 where: bonds (distance) C4'-P energy: -140.596 bonds (distance) P-C4' energy: -144.947 flat angles C4'-P-C4' energy: -169.437 flat angles P-C4'-P energy: -113.293 tors. eta vs tors. theta energy: -243.358 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2718.618399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.618399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.338789 (E_RNA) where: Base-Base interactions energy: -1903.087 where: short stacking energy: -822.985 Base-Backbone interact. energy: -0.040 local terms energy: -819.212042 where: bonds (distance) C4'-P energy: -129.982 bonds (distance) P-C4' energy: -151.880 flat angles C4'-P-C4' energy: -164.448 flat angles P-C4'-P energy: -114.442 tors. eta vs tors. theta energy: -258.460 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2634.611053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.611053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.707837 (E_RNA) where: Base-Base interactions energy: -1847.157 where: short stacking energy: -795.367 Base-Backbone interact. energy: -2.446 local terms energy: -793.104677 where: bonds (distance) C4'-P energy: -143.578 bonds (distance) P-C4' energy: -140.914 flat angles C4'-P-C4' energy: -154.895 flat angles P-C4'-P energy: -107.823 tors. eta vs tors. theta energy: -245.894 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2461.924058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.924058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.019118 (E_RNA) where: Base-Base interactions energy: -1744.692 where: short stacking energy: -727.024 Base-Backbone interact. energy: -3.665 local terms energy: -717.662609 where: bonds (distance) C4'-P energy: -127.896 bonds (distance) P-C4' energy: -115.143 flat angles C4'-P-C4' energy: -167.022 flat angles P-C4'-P energy: -93.624 tors. eta vs tors. theta energy: -213.979 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2390.122866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.122866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.236549 (E_RNA) where: Base-Base interactions energy: -1693.511 where: short stacking energy: -705.974 Base-Backbone interact. energy: 1.797 local terms energy: -701.522679 where: bonds (distance) C4'-P energy: -125.435 bonds (distance) P-C4' energy: -114.785 flat angles C4'-P-C4' energy: -144.861 flat angles P-C4'-P energy: -103.189 tors. eta vs tors. theta energy: -213.253 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2329.036735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.036735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.035333 (E_RNA) where: Base-Base interactions energy: -1660.409 where: short stacking energy: -689.820 Base-Backbone interact. energy: 7.126 local terms energy: -678.752011 where: bonds (distance) C4'-P energy: -109.996 bonds (distance) P-C4' energy: -116.157 flat angles C4'-P-C4' energy: -143.544 flat angles P-C4'-P energy: -102.261 tors. eta vs tors. theta energy: -206.795 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2242.157706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.157706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.562255 (E_RNA) where: Base-Base interactions energy: -1579.394 where: short stacking energy: -639.638 Base-Backbone interact. energy: -2.815 local terms energy: -664.353540 where: bonds (distance) C4'-P energy: -109.747 bonds (distance) P-C4' energy: -122.988 flat angles C4'-P-C4' energy: -130.090 flat angles P-C4'-P energy: -98.902 tors. eta vs tors. theta energy: -202.626 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -2118.694164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.694164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.519033 (E_RNA) where: Base-Base interactions energy: -1539.214 where: short stacking energy: -618.499 Base-Backbone interact. energy: 1.937 local terms energy: -585.242058 where: bonds (distance) C4'-P energy: -104.389 bonds (distance) P-C4' energy: -110.746 flat angles C4'-P-C4' energy: -131.265 flat angles P-C4'-P energy: -61.762 tors. eta vs tors. theta energy: -177.080 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2882.788226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.788226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.221626 (E_RNA) where: Base-Base interactions energy: -2037.580 where: short stacking energy: -875.409 Base-Backbone interact. energy: -1.369 local terms energy: -850.272282 where: bonds (distance) C4'-P energy: -153.380 bonds (distance) P-C4' energy: -126.467 flat angles C4'-P-C4' energy: -176.266 flat angles P-C4'-P energy: -128.514 tors. eta vs tors. theta energy: -265.645 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2840.540295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.540295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.215718 (E_RNA) where: Base-Base interactions energy: -2026.210 where: short stacking energy: -867.924 Base-Backbone interact. energy: -1.774 local terms energy: -821.231608 where: bonds (distance) C4'-P energy: -125.456 bonds (distance) P-C4' energy: -148.297 flat angles C4'-P-C4' energy: -157.192 flat angles P-C4'-P energy: -130.836 tors. eta vs tors. theta energy: -259.450 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2745.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.833887 (E_RNA) where: Base-Base interactions energy: -1929.400 where: short stacking energy: -830.900 Base-Backbone interact. energy: 0.660 local terms energy: -823.093672 where: bonds (distance) C4'-P energy: -143.475 bonds (distance) P-C4' energy: -151.616 flat angles C4'-P-C4' energy: -168.130 flat angles P-C4'-P energy: -111.104 tors. eta vs tors. theta energy: -248.768 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2677.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.261604 (E_RNA) where: Base-Base interactions energy: -1889.570 where: short stacking energy: -798.937 Base-Backbone interact. energy: -2.370 local terms energy: -792.321181 where: bonds (distance) C4'-P energy: -118.707 bonds (distance) P-C4' energy: -142.351 flat angles C4'-P-C4' energy: -162.422 flat angles P-C4'-P energy: -121.637 tors. eta vs tors. theta energy: -247.203 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2619.233904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.233904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.578861 (E_RNA) where: Base-Base interactions energy: -1844.622 where: short stacking energy: -763.384 Base-Backbone interact. energy: -2.267 local terms energy: -777.689479 where: bonds (distance) C4'-P energy: -141.828 bonds (distance) P-C4' energy: -142.099 flat angles C4'-P-C4' energy: -163.613 flat angles P-C4'-P energy: -90.941 tors. eta vs tors. theta energy: -239.208 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2474.064966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.064966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.079667 (E_RNA) where: Base-Base interactions energy: -1750.011 where: short stacking energy: -756.478 Base-Backbone interact. energy: -1.837 local terms energy: -726.231801 where: bonds (distance) C4'-P energy: -123.594 bonds (distance) P-C4' energy: -134.100 flat angles C4'-P-C4' energy: -159.304 flat angles P-C4'-P energy: -94.383 tors. eta vs tors. theta energy: -214.851 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2390.944617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.944617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.590270 (E_RNA) where: Base-Base interactions energy: -1673.733 where: short stacking energy: -708.264 Base-Backbone interact. energy: -0.526 local terms energy: -720.331350 where: bonds (distance) C4'-P energy: -137.561 bonds (distance) P-C4' energy: -115.995 flat angles C4'-P-C4' energy: -158.716 flat angles P-C4'-P energy: -98.977 tors. eta vs tors. theta energy: -209.082 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2291.163953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.163953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.286088 (E_RNA) where: Base-Base interactions energy: -1638.968 where: short stacking energy: -683.161 Base-Backbone interact. energy: 4.934 local terms energy: -664.252679 where: bonds (distance) C4'-P energy: -102.475 bonds (distance) P-C4' energy: -101.774 flat angles C4'-P-C4' energy: -155.573 flat angles P-C4'-P energy: -93.186 tors. eta vs tors. theta energy: -211.245 Dist. restrs. and SS energy: 7.122 (S_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: 137 Temperature: 1.300000 Total energy: -2197.333639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.333639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.791450 (E_RNA) where: Base-Base interactions energy: -1589.572 where: short stacking energy: -669.051 Base-Backbone interact. energy: 0.059 local terms energy: -613.278877 where: bonds (distance) C4'-P energy: -101.800 bonds (distance) P-C4' energy: -85.213 flat angles C4'-P-C4' energy: -145.636 flat angles P-C4'-P energy: -79.220 tors. eta vs tors. theta energy: -201.410 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -2106.541706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.541706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.363904 (E_RNA) where: Base-Base interactions energy: -1494.399 where: short stacking energy: -609.812 Base-Backbone interact. energy: -3.892 local terms energy: -616.072714 where: bonds (distance) C4'-P energy: -115.648 bonds (distance) P-C4' energy: -114.160 flat angles C4'-P-C4' energy: -147.205 flat angles P-C4'-P energy: -70.121 tors. eta vs tors. theta energy: -168.938 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2835.717040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.717040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.713958 (E_RNA) where: Base-Base interactions energy: -1997.470 where: short stacking energy: -851.307 Base-Backbone interact. energy: -0.514 local terms energy: -843.729373 where: bonds (distance) C4'-P energy: -139.293 bonds (distance) P-C4' energy: -154.416 flat angles C4'-P-C4' energy: -179.741 flat angles P-C4'-P energy: -115.612 tors. eta vs tors. theta energy: -254.667 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2801.939420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.939420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.906397 (E_RNA) where: Base-Base interactions energy: -1968.531 where: short stacking energy: -846.136 Base-Backbone interact. energy: -3.249 local terms energy: -838.127025 where: bonds (distance) C4'-P energy: -145.848 bonds (distance) P-C4' energy: -150.888 flat angles C4'-P-C4' energy: -168.765 flat angles P-C4'-P energy: -121.649 tors. eta vs tors. theta energy: -250.978 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2715.334388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.334388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.570825 (E_RNA) where: Base-Base interactions energy: -1906.865 where: short stacking energy: -786.948 Base-Backbone interact. energy: -3.256 local terms energy: -809.450012 where: bonds (distance) C4'-P energy: -134.338 bonds (distance) P-C4' energy: -146.663 flat angles C4'-P-C4' energy: -172.798 flat angles P-C4'-P energy: -113.698 tors. eta vs tors. theta energy: -241.953 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2667.039737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.039737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.985693 (E_RNA) where: Base-Base interactions energy: -1881.311 where: short stacking energy: -821.796 Base-Backbone interact. energy: -3.032 local terms energy: -788.642608 where: bonds (distance) C4'-P energy: -124.727 bonds (distance) P-C4' energy: -138.963 flat angles C4'-P-C4' energy: -177.061 flat angles P-C4'-P energy: -95.326 tors. eta vs tors. theta energy: -252.567 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2585.852108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.852108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.489808 (E_RNA) where: Base-Base interactions energy: -1854.029 where: short stacking energy: -779.731 Base-Backbone interact. energy: -1.706 local terms energy: -735.754733 where: bonds (distance) C4'-P energy: -130.027 bonds (distance) P-C4' energy: -125.467 flat angles C4'-P-C4' energy: -151.953 flat angles P-C4'-P energy: -95.185 tors. eta vs tors. theta energy: -233.123 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2524.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.239494 (E_RNA) where: Base-Base interactions energy: -1793.376 where: short stacking energy: -758.458 Base-Backbone interact. energy: -2.644 local terms energy: -731.219381 where: bonds (distance) C4'-P energy: -127.853 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -146.453 flat angles P-C4'-P energy: -100.682 tors. eta vs tors. theta energy: -231.272 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2381.463460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.463460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.518178 (E_RNA) where: Base-Base interactions energy: -1695.463 where: short stacking energy: -724.521 Base-Backbone interact. energy: 1.911 local terms energy: -694.965617 where: bonds (distance) C4'-P energy: -125.693 bonds (distance) P-C4' energy: -132.463 flat angles C4'-P-C4' energy: -150.226 flat angles P-C4'-P energy: -88.428 tors. eta vs tors. theta energy: -198.156 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2293.754402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.754402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.140907 (E_RNA) where: Base-Base interactions energy: -1665.690 where: short stacking energy: -697.338 Base-Backbone interact. energy: 0.122 local terms energy: -634.573290 where: bonds (distance) C4'-P energy: -100.498 bonds (distance) P-C4' energy: -110.241 flat angles C4'-P-C4' energy: -135.693 flat angles P-C4'-P energy: -93.875 tors. eta vs tors. theta energy: -194.267 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2260.260425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.260425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.232917 (E_RNA) where: Base-Base interactions energy: -1599.352 where: short stacking energy: -657.319 Base-Backbone interact. energy: 0.007 local terms energy: -665.887934 where: bonds (distance) C4'-P energy: -125.675 bonds (distance) P-C4' energy: -122.243 flat angles C4'-P-C4' energy: -152.997 flat angles P-C4'-P energy: -76.249 tors. eta vs tors. theta energy: -188.724 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -2083.638639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.638639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.370479 (E_RNA) where: Base-Base interactions energy: -1474.681 where: short stacking energy: -596.390 Base-Backbone interact. energy: 0.421 local terms energy: -616.110090 where: bonds (distance) C4'-P energy: -107.042 bonds (distance) P-C4' energy: -105.160 flat angles C4'-P-C4' energy: -138.085 flat angles P-C4'-P energy: -80.764 tors. eta vs tors. theta energy: -185.058 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2853.408356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.110997 (E_RNA) where: Base-Base interactions energy: -2033.257 where: short stacking energy: -880.085 Base-Backbone interact. energy: -2.661 local terms energy: -823.192889 where: bonds (distance) C4'-P energy: -141.809 bonds (distance) P-C4' energy: -134.251 flat angles C4'-P-C4' energy: -170.045 flat angles P-C4'-P energy: -124.339 tors. eta vs tors. theta energy: -252.749 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2780.361667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.361667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.896994 (E_RNA) where: Base-Base interactions energy: -1962.917 where: short stacking energy: -847.579 Base-Backbone interact. energy: 0.124 local terms energy: -823.103425 where: bonds (distance) C4'-P energy: -135.430 bonds (distance) P-C4' energy: -158.088 flat angles C4'-P-C4' energy: -164.796 flat angles P-C4'-P energy: -113.620 tors. eta vs tors. theta energy: -251.169 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2765.254524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.254524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.619946 (E_RNA) where: Base-Base interactions energy: -1951.743 where: short stacking energy: -841.734 Base-Backbone interact. energy: -0.087 local terms energy: -815.789595 where: bonds (distance) C4'-P energy: -146.829 bonds (distance) P-C4' energy: -134.717 flat angles C4'-P-C4' energy: -175.058 flat angles P-C4'-P energy: -119.189 tors. eta vs tors. theta energy: -239.997 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2693.459560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.459560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.207020 (E_RNA) where: Base-Base interactions energy: -1911.823 where: short stacking energy: -828.521 Base-Backbone interact. energy: -1.755 local terms energy: -786.629295 where: bonds (distance) C4'-P energy: -143.523 bonds (distance) P-C4' energy: -122.599 flat angles C4'-P-C4' energy: -169.767 flat angles P-C4'-P energy: -98.717 tors. eta vs tors. theta energy: -252.024 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2556.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.793218 (E_RNA) where: Base-Base interactions energy: -1815.796 where: short stacking energy: -785.608 Base-Backbone interact. energy: -0.991 local terms energy: -750.005274 where: bonds (distance) C4'-P energy: -121.365 bonds (distance) P-C4' energy: -126.629 flat angles C4'-P-C4' energy: -157.797 flat angles P-C4'-P energy: -103.848 tors. eta vs tors. theta energy: -240.366 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2495.321519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.321519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.876105 (E_RNA) where: Base-Base interactions energy: -1759.361 where: short stacking energy: -721.486 Base-Backbone interact. energy: -1.728 local terms energy: -737.786275 where: bonds (distance) C4'-P energy: -138.496 bonds (distance) P-C4' energy: -127.327 flat angles C4'-P-C4' energy: -148.869 flat angles P-C4'-P energy: -94.875 tors. eta vs tors. theta energy: -228.220 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2413.067620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.067620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.881642 (E_RNA) where: Base-Base interactions energy: -1689.086 where: short stacking energy: -732.397 Base-Backbone interact. energy: 2.672 local terms energy: -730.467739 where: bonds (distance) C4'-P energy: -113.121 bonds (distance) P-C4' energy: -143.456 flat angles C4'-P-C4' energy: -148.665 flat angles P-C4'-P energy: -115.168 tors. eta vs tors. theta energy: -210.057 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2319.897684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.897684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.624510 (E_RNA) where: Base-Base interactions energy: -1613.524 where: short stacking energy: -653.593 Base-Backbone interact. energy: -2.261 local terms energy: -707.839565 where: bonds (distance) C4'-P energy: -118.936 bonds (distance) P-C4' energy: -127.098 flat angles C4'-P-C4' energy: -165.329 flat angles P-C4'-P energy: -84.905 tors. eta vs tors. theta energy: -211.572 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2252.958241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.958241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.435116 (E_RNA) where: Base-Base interactions energy: -1600.485 where: short stacking energy: -662.942 Base-Backbone interact. energy: -0.130 local terms energy: -657.819501 where: bonds (distance) C4'-P energy: -105.339 bonds (distance) P-C4' energy: -118.052 flat angles C4'-P-C4' energy: -134.627 flat angles P-C4'-P energy: -98.664 tors. eta vs tors. theta energy: -201.137 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -2097.043881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.043881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.709177 (E_RNA) where: Base-Base interactions energy: -1474.163 where: short stacking energy: -605.305 Base-Backbone interact. energy: 4.155 local terms energy: -641.700823 where: bonds (distance) C4'-P energy: -109.427 bonds (distance) P-C4' energy: -133.321 flat angles C4'-P-C4' energy: -131.397 flat angles P-C4'-P energy: -77.392 tors. eta vs tors. theta energy: -190.164 Dist. restrs. and SS energy: 14.665 (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: 140 Temperature: 0.900000 Total energy: -2859.193685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.193685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.691245 (E_RNA) where: Base-Base interactions energy: -2030.105 where: short stacking energy: -886.149 Base-Backbone interact. energy: -0.067 local terms energy: -833.519342 where: bonds (distance) C4'-P energy: -127.097 bonds (distance) P-C4' energy: -152.269 flat angles C4'-P-C4' energy: -180.727 flat angles P-C4'-P energy: -123.057 tors. eta vs tors. theta energy: -250.369 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: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2784.650136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.650136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.583520 (E_RNA) where: Base-Base interactions energy: -1975.275 where: short stacking energy: -837.369 Base-Backbone interact. energy: -3.352 local terms energy: -809.956879 where: bonds (distance) C4'-P energy: -146.690 bonds (distance) P-C4' energy: -130.757 flat angles C4'-P-C4' energy: -164.961 flat angles P-C4'-P energy: -123.104 tors. eta vs tors. theta energy: -244.445 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2719.504524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.504524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.556901 (E_RNA) where: Base-Base interactions energy: -1915.218 where: short stacking energy: -811.304 Base-Backbone interact. energy: -2.276 local terms energy: -806.062448 where: bonds (distance) C4'-P energy: -135.075 bonds (distance) P-C4' energy: -135.176 flat angles C4'-P-C4' energy: -168.542 flat angles P-C4'-P energy: -121.968 tors. eta vs tors. theta energy: -245.301 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2648.480321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.480321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.537372 (E_RNA) where: Base-Base interactions energy: -1901.464 where: short stacking energy: -812.391 Base-Backbone interact. energy: 5.438 local terms energy: -756.511580 where: bonds (distance) C4'-P energy: -141.309 bonds (distance) P-C4' energy: -125.117 flat angles C4'-P-C4' energy: -159.258 flat angles P-C4'-P energy: -93.575 tors. eta vs tors. theta energy: -237.252 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2575.629844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.994962 (E_RNA) where: Base-Base interactions energy: -1832.821 where: short stacking energy: -763.341 Base-Backbone interact. energy: 2.010 local terms energy: -751.183924 where: bonds (distance) C4'-P energy: -118.857 bonds (distance) P-C4' energy: -134.727 flat angles C4'-P-C4' energy: -162.493 flat angles P-C4'-P energy: -98.615 tors. eta vs tors. theta energy: -236.491 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2510.812575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.812575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.049950 (E_RNA) where: Base-Base interactions energy: -1798.783 where: short stacking energy: -762.062 Base-Backbone interact. energy: -0.028 local terms energy: -719.238997 where: bonds (distance) C4'-P energy: -118.666 bonds (distance) P-C4' energy: -112.016 flat angles C4'-P-C4' energy: -166.143 flat angles P-C4'-P energy: -93.762 tors. eta vs tors. theta energy: -228.651 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2381.950947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.950947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.681724 (E_RNA) where: Base-Base interactions energy: -1699.656 where: short stacking energy: -702.347 Base-Backbone interact. energy: -1.132 local terms energy: -686.893643 where: bonds (distance) C4'-P energy: -122.949 bonds (distance) P-C4' energy: -114.319 flat angles C4'-P-C4' energy: -152.334 flat angles P-C4'-P energy: -96.345 tors. eta vs tors. theta energy: -200.947 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2289.693854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.693854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.832603 (E_RNA) where: Base-Base interactions energy: -1657.007 where: short stacking energy: -676.554 Base-Backbone interact. energy: 2.874 local terms energy: -637.699555 where: bonds (distance) C4'-P energy: -121.608 bonds (distance) P-C4' energy: -106.797 flat angles C4'-P-C4' energy: -135.783 flat angles P-C4'-P energy: -83.214 tors. eta vs tors. theta energy: -190.298 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -2264.946952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.946952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.697916 (E_RNA) where: Base-Base interactions energy: -1607.991 where: short stacking energy: -656.446 Base-Backbone interact. energy: 0.344 local terms energy: -664.051126 where: bonds (distance) C4'-P energy: -109.683 bonds (distance) P-C4' energy: -131.929 flat angles C4'-P-C4' energy: -133.259 flat angles P-C4'-P energy: -96.182 tors. eta vs tors. theta energy: -192.998 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -2109.133493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.133493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.568892 (E_RNA) where: Base-Base interactions energy: -1509.964 where: short stacking energy: -626.734 Base-Backbone interact. energy: -2.077 local terms energy: -607.528567 where: bonds (distance) C4'-P energy: -105.240 bonds (distance) P-C4' energy: -109.183 flat angles C4'-P-C4' energy: -140.420 flat angles P-C4'-P energy: -78.279 tors. eta vs tors. theta energy: -174.406 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2852.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.017805 (E_RNA) where: Base-Base interactions energy: -2008.091 where: short stacking energy: -880.419 Base-Backbone interact. energy: 1.654 local terms energy: -852.581224 where: bonds (distance) C4'-P energy: -145.137 bonds (distance) P-C4' energy: -144.175 flat angles C4'-P-C4' energy: -173.092 flat angles P-C4'-P energy: -127.413 tors. eta vs tors. theta energy: -262.764 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2796.200668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.200668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.117094 (E_RNA) where: Base-Base interactions energy: -1984.011 where: short stacking energy: -851.224 Base-Backbone interact. energy: -2.477 local terms energy: -815.629277 where: bonds (distance) C4'-P energy: -129.682 bonds (distance) P-C4' energy: -144.940 flat angles C4'-P-C4' energy: -170.146 flat angles P-C4'-P energy: -114.473 tors. eta vs tors. theta energy: -256.389 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2766.261239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.261239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.423701 (E_RNA) where: Base-Base interactions energy: -1961.330 where: short stacking energy: -815.446 Base-Backbone interact. energy: -5.298 local terms energy: -803.795283 where: bonds (distance) C4'-P energy: -130.908 bonds (distance) P-C4' energy: -141.714 flat angles C4'-P-C4' energy: -170.477 flat angles P-C4'-P energy: -115.362 tors. eta vs tors. theta energy: -245.334 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2664.045069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.045069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.591133 (E_RNA) where: Base-Base interactions energy: -1903.661 where: short stacking energy: -837.972 Base-Backbone interact. energy: -1.391 local terms energy: -766.539116 where: bonds (distance) C4'-P energy: -116.481 bonds (distance) P-C4' energy: -131.006 flat angles C4'-P-C4' energy: -164.526 flat angles P-C4'-P energy: -104.141 tors. eta vs tors. theta energy: -250.384 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2577.938443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.938443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.089964 (E_RNA) where: Base-Base interactions energy: -1818.582 where: short stacking energy: -770.485 Base-Backbone interact. energy: -1.341 local terms energy: -765.166447 where: bonds (distance) C4'-P energy: -132.522 bonds (distance) P-C4' energy: -144.033 flat angles C4'-P-C4' energy: -157.300 flat angles P-C4'-P energy: -96.368 tors. eta vs tors. theta energy: -234.943 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2547.721641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.721641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.924692 (E_RNA) where: Base-Base interactions energy: -1800.935 where: short stacking energy: -763.628 Base-Backbone interact. energy: -1.217 local terms energy: -751.772305 where: bonds (distance) C4'-P energy: -104.029 bonds (distance) P-C4' energy: -127.348 flat angles C4'-P-C4' energy: -168.114 flat angles P-C4'-P energy: -117.901 tors. eta vs tors. theta energy: -234.380 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2376.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.301980 (E_RNA) where: Base-Base interactions energy: -1676.344 where: short stacking energy: -716.749 Base-Backbone interact. energy: -2.062 local terms energy: -700.896120 where: bonds (distance) C4'-P energy: -100.618 bonds (distance) P-C4' energy: -126.880 flat angles C4'-P-C4' energy: -152.051 flat angles P-C4'-P energy: -107.806 tors. eta vs tors. theta energy: -213.540 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2319.544218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.544218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.607852 (E_RNA) where: Base-Base interactions energy: -1650.906 where: short stacking energy: -686.319 Base-Backbone interact. energy: -3.348 local terms energy: -668.353438 where: bonds (distance) C4'-P energy: -118.657 bonds (distance) P-C4' energy: -123.235 flat angles C4'-P-C4' energy: -137.154 flat angles P-C4'-P energy: -87.642 tors. eta vs tors. theta energy: -201.666 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2217.559055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.559055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.052980 (E_RNA) where: Base-Base interactions energy: -1592.099 where: short stacking energy: -664.448 Base-Backbone interact. energy: -2.751 local terms energy: -629.202885 where: bonds (distance) C4'-P energy: -103.902 bonds (distance) P-C4' energy: -115.252 flat angles C4'-P-C4' energy: -132.284 flat angles P-C4'-P energy: -73.168 tors. eta vs tors. theta energy: -204.596 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -2109.755633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.755633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.838329 (E_RNA) where: Base-Base interactions energy: -1496.403 where: short stacking energy: -620.003 Base-Backbone interact. energy: -0.174 local terms energy: -619.261233 where: bonds (distance) C4'-P energy: -94.621 bonds (distance) P-C4' energy: -128.372 flat angles C4'-P-C4' energy: -130.526 flat angles P-C4'-P energy: -83.831 tors. eta vs tors. theta energy: -181.911 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2860.897189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.897189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.177802 (E_RNA) where: Base-Base interactions energy: -2021.956 where: short stacking energy: -856.707 Base-Backbone interact. energy: -3.125 local terms energy: -842.096040 where: bonds (distance) C4'-P energy: -144.766 bonds (distance) P-C4' energy: -145.101 flat angles C4'-P-C4' energy: -171.180 flat angles P-C4'-P energy: -113.529 tors. eta vs tors. theta energy: -267.520 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: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2812.455227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.455227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.127478 (E_RNA) where: Base-Base interactions energy: -1990.933 where: short stacking energy: -870.765 Base-Backbone interact. energy: 1.384 local terms energy: -828.578651 where: bonds (distance) C4'-P energy: -141.496 bonds (distance) P-C4' energy: -139.482 flat angles C4'-P-C4' energy: -176.741 flat angles P-C4'-P energy: -112.338 tors. eta vs tors. theta energy: -258.522 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2725.833960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.833960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.102963 (E_RNA) where: Base-Base interactions energy: -1934.409 where: short stacking energy: -793.094 Base-Backbone interact. energy: -4.052 local terms energy: -791.641807 where: bonds (distance) C4'-P energy: -130.453 bonds (distance) P-C4' energy: -140.059 flat angles C4'-P-C4' energy: -165.327 flat angles P-C4'-P energy: -119.581 tors. eta vs tors. theta energy: -236.222 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2640.883054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.883054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.111348 (E_RNA) where: Base-Base interactions energy: -1843.212 where: short stacking energy: -793.046 Base-Backbone interact. energy: 0.749 local terms energy: -803.648258 where: bonds (distance) C4'-P energy: -138.000 bonds (distance) P-C4' energy: -142.535 flat angles C4'-P-C4' energy: -168.030 flat angles P-C4'-P energy: -112.695 tors. eta vs tors. theta energy: -242.388 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2575.629102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.629102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.854450 (E_RNA) where: Base-Base interactions energy: -1831.329 where: short stacking energy: -794.300 Base-Backbone interact. energy: -1.368 local terms energy: -749.157321 where: bonds (distance) C4'-P energy: -109.326 bonds (distance) P-C4' energy: -125.167 flat angles C4'-P-C4' energy: -162.182 flat angles P-C4'-P energy: -118.444 tors. eta vs tors. theta energy: -234.038 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2529.589264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.589264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.750441 (E_RNA) where: Base-Base interactions energy: -1766.566 where: short stacking energy: -757.467 Base-Backbone interact. energy: -2.023 local terms energy: -767.161034 where: bonds (distance) C4'-P energy: -124.984 bonds (distance) P-C4' energy: -141.679 flat angles C4'-P-C4' energy: -153.633 flat angles P-C4'-P energy: -113.669 tors. eta vs tors. theta energy: -233.197 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2370.415307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.415307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.027301 (E_RNA) where: Base-Base interactions energy: -1678.260 where: short stacking energy: -692.832 Base-Backbone interact. energy: -2.274 local terms energy: -694.493537 where: bonds (distance) C4'-P energy: -107.379 bonds (distance) P-C4' energy: -134.607 flat angles C4'-P-C4' energy: -147.570 flat angles P-C4'-P energy: -87.756 tors. eta vs tors. theta energy: -217.181 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2367.630134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.630134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.579682 (E_RNA) where: Base-Base interactions energy: -1693.906 where: short stacking energy: -695.447 Base-Backbone interact. energy: -0.107 local terms energy: -675.566820 where: bonds (distance) C4'-P energy: -122.160 bonds (distance) P-C4' energy: -106.537 flat angles C4'-P-C4' energy: -146.889 flat angles P-C4'-P energy: -102.131 tors. eta vs tors. theta energy: -197.849 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2234.441866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.441866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.217105 (E_RNA) where: Base-Base interactions energy: -1570.557 where: short stacking energy: -669.278 Base-Backbone interact. energy: -5.091 local terms energy: -667.569077 where: bonds (distance) C4'-P energy: -120.690 bonds (distance) P-C4' energy: -133.994 flat angles C4'-P-C4' energy: -134.210 flat angles P-C4'-P energy: -87.930 tors. eta vs tors. theta energy: -190.745 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -2130.277869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.277869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.598367 (E_RNA) where: Base-Base interactions energy: -1538.437 where: short stacking energy: -633.199 Base-Backbone interact. energy: 1.053 local terms energy: -597.214529 where: bonds (distance) C4'-P energy: -110.503 bonds (distance) P-C4' energy: -98.825 flat angles C4'-P-C4' energy: -142.002 flat angles P-C4'-P energy: -71.436 tors. eta vs tors. theta energy: -174.448 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2887.057181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.057181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.077110 (E_RNA) where: Base-Base interactions energy: -2027.939 where: short stacking energy: -875.360 Base-Backbone interact. energy: -0.549 local terms energy: -864.589006 where: bonds (distance) C4'-P energy: -143.014 bonds (distance) P-C4' energy: -160.820 flat angles C4'-P-C4' energy: -173.132 flat angles P-C4'-P energy: -117.073 tors. eta vs tors. theta energy: -270.550 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2818.023853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.023853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.641381 (E_RNA) where: Base-Base interactions energy: -2015.274 where: short stacking energy: -862.696 Base-Backbone interact. energy: -0.660 local terms energy: -806.707558 where: bonds (distance) C4'-P energy: -131.149 bonds (distance) P-C4' energy: -148.873 flat angles C4'-P-C4' energy: -168.528 flat angles P-C4'-P energy: -103.365 tors. eta vs tors. theta energy: -254.793 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2763.842762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.842762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.331188 (E_RNA) where: Base-Base interactions energy: -1958.259 where: short stacking energy: -819.479 Base-Backbone interact. energy: -1.669 local terms energy: -808.402846 where: bonds (distance) C4'-P energy: -140.154 bonds (distance) P-C4' energy: -141.199 flat angles C4'-P-C4' energy: -167.289 flat angles P-C4'-P energy: -110.204 tors. eta vs tors. theta energy: -249.558 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2648.107454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.107454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.104392 (E_RNA) where: Base-Base interactions energy: -1856.137 where: short stacking energy: -797.991 Base-Backbone interact. energy: -1.709 local terms energy: -795.258598 where: bonds (distance) C4'-P energy: -143.434 bonds (distance) P-C4' energy: -133.741 flat angles C4'-P-C4' energy: -168.236 flat angles P-C4'-P energy: -108.733 tors. eta vs tors. theta energy: -241.114 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2547.762096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.762096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.779199 (E_RNA) where: Base-Base interactions energy: -1778.189 where: short stacking energy: -771.401 Base-Backbone interact. energy: -1.873 local terms energy: -772.717107 where: bonds (distance) C4'-P energy: -119.155 bonds (distance) P-C4' energy: -133.844 flat angles C4'-P-C4' energy: -167.581 flat angles P-C4'-P energy: -108.690 tors. eta vs tors. theta energy: -243.447 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2578.663866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.663866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.029116 (E_RNA) where: Base-Base interactions energy: -1806.707 where: short stacking energy: -777.550 Base-Backbone interact. energy: -1.333 local terms energy: -776.988876 where: bonds (distance) C4'-P energy: -134.021 bonds (distance) P-C4' energy: -129.372 flat angles C4'-P-C4' energy: -160.204 flat angles P-C4'-P energy: -103.006 tors. eta vs tors. theta energy: -250.386 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2368.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.029576 (E_RNA) where: Base-Base interactions energy: -1674.950 where: short stacking energy: -709.939 Base-Backbone interact. energy: -2.277 local terms energy: -700.801825 where: bonds (distance) C4'-P energy: -127.028 bonds (distance) P-C4' energy: -123.634 flat angles C4'-P-C4' energy: -140.890 flat angles P-C4'-P energy: -105.803 tors. eta vs tors. theta energy: -203.447 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2378.545214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.545214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.387742 (E_RNA) where: Base-Base interactions energy: -1695.426 where: short stacking energy: -720.547 Base-Backbone interact. energy: 3.333 local terms energy: -692.294728 where: bonds (distance) C4'-P energy: -112.988 bonds (distance) P-C4' energy: -127.462 flat angles C4'-P-C4' energy: -151.895 flat angles P-C4'-P energy: -86.470 tors. eta vs tors. theta energy: -213.480 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -2220.869544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.869544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.058754 (E_RNA) where: Base-Base interactions energy: -1580.085 where: short stacking energy: -657.659 Base-Backbone interact. energy: -3.664 local terms energy: -643.310374 where: bonds (distance) C4'-P energy: -110.395 bonds (distance) P-C4' energy: -131.668 flat angles C4'-P-C4' energy: -133.053 flat angles P-C4'-P energy: -79.564 tors. eta vs tors. theta energy: -188.629 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -2116.300968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.300968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.992288 (E_RNA) where: Base-Base interactions energy: -1527.099 where: short stacking energy: -627.386 Base-Backbone interact. energy: -1.357 local terms energy: -599.536334 where: bonds (distance) C4'-P energy: -98.106 bonds (distance) P-C4' energy: -117.898 flat angles C4'-P-C4' energy: -127.088 flat angles P-C4'-P energy: -74.734 tors. eta vs tors. theta energy: -181.709 Dist. restrs. and SS energy: 11.691 (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: 144 Temperature: 0.900000 Total energy: -2854.017763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.017763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.095560 (E_RNA) where: Base-Base interactions energy: -2003.835 where: short stacking energy: -873.918 Base-Backbone interact. energy: -1.020 local terms energy: -856.239962 where: bonds (distance) C4'-P energy: -138.869 bonds (distance) P-C4' energy: -160.760 flat angles C4'-P-C4' energy: -175.209 flat angles P-C4'-P energy: -118.451 tors. eta vs tors. theta energy: -262.951 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2807.509744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.509744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.271230 (E_RNA) where: Base-Base interactions energy: -2012.482 where: short stacking energy: -871.498 Base-Backbone interact. energy: 0.056 local terms energy: -800.844620 where: bonds (distance) C4'-P energy: -126.084 bonds (distance) P-C4' energy: -124.414 flat angles C4'-P-C4' energy: -167.141 flat angles P-C4'-P energy: -121.040 tors. eta vs tors. theta energy: -262.165 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2706.221623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.221623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.863479 (E_RNA) where: Base-Base interactions energy: -1916.686 where: short stacking energy: -819.414 Base-Backbone interact. energy: 0.011 local terms energy: -794.188457 where: bonds (distance) C4'-P energy: -127.387 bonds (distance) P-C4' energy: -136.470 flat angles C4'-P-C4' energy: -178.128 flat angles P-C4'-P energy: -103.619 tors. eta vs tors. theta energy: -248.585 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2656.060278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.060278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.901237 (E_RNA) where: Base-Base interactions energy: -1870.398 where: short stacking energy: -803.886 Base-Backbone interact. energy: -0.742 local terms energy: -787.760958 where: bonds (distance) C4'-P energy: -135.807 bonds (distance) P-C4' energy: -129.416 flat angles C4'-P-C4' energy: -163.814 flat angles P-C4'-P energy: -112.041 tors. eta vs tors. theta energy: -246.683 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2572.600672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.600672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.894670 (E_RNA) where: Base-Base interactions energy: -1818.913 where: short stacking energy: -766.019 Base-Backbone interact. energy: -2.891 local terms energy: -757.090555 where: bonds (distance) C4'-P energy: -132.389 bonds (distance) P-C4' energy: -143.759 flat angles C4'-P-C4' energy: -148.870 flat angles P-C4'-P energy: -108.179 tors. eta vs tors. theta energy: -223.894 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2513.516680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.516680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.524757 (E_RNA) where: Base-Base interactions energy: -1767.450 where: short stacking energy: -749.104 Base-Backbone interact. energy: -2.450 local terms energy: -750.625062 where: bonds (distance) C4'-P energy: -146.364 bonds (distance) P-C4' energy: -131.264 flat angles C4'-P-C4' energy: -153.693 flat angles P-C4'-P energy: -95.059 tors. eta vs tors. theta energy: -224.245 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2361.608720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.608720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.162003 (E_RNA) where: Base-Base interactions energy: -1702.093 where: short stacking energy: -693.349 Base-Backbone interact. energy: 4.093 local terms energy: -668.161276 where: bonds (distance) C4'-P energy: -124.918 bonds (distance) P-C4' energy: -97.930 flat angles C4'-P-C4' energy: -156.529 flat angles P-C4'-P energy: -85.057 tors. eta vs tors. theta energy: -203.728 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2325.870510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.870510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.581814 (E_RNA) where: Base-Base interactions energy: -1628.663 where: short stacking energy: -672.324 Base-Backbone interact. energy: -0.565 local terms energy: -702.353868 where: bonds (distance) C4'-P energy: -111.082 bonds (distance) P-C4' energy: -125.722 flat angles C4'-P-C4' energy: -149.401 flat angles P-C4'-P energy: -113.064 tors. eta vs tors. theta energy: -203.086 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -2243.203599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.203599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.925037 (E_RNA) where: Base-Base interactions energy: -1600.245 where: short stacking energy: -670.797 Base-Backbone interact. energy: -2.513 local terms energy: -643.167262 where: bonds (distance) C4'-P energy: -103.277 bonds (distance) P-C4' energy: -96.169 flat angles C4'-P-C4' energy: -153.738 flat angles P-C4'-P energy: -91.600 tors. eta vs tors. theta energy: -198.384 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -2127.966860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.966860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.225188 (E_RNA) where: Base-Base interactions energy: -1504.548 where: short stacking energy: -618.714 Base-Backbone interact. energy: -0.290 local terms energy: -630.386648 where: bonds (distance) C4'-P energy: -109.891 bonds (distance) P-C4' energy: -130.112 flat angles C4'-P-C4' energy: -131.156 flat angles P-C4'-P energy: -74.257 tors. eta vs tors. theta energy: -184.970 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2884.054723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.054723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.106846 (E_RNA) where: Base-Base interactions energy: -2040.215 where: short stacking energy: -863.458 Base-Backbone interact. energy: -2.033 local terms energy: -846.858352 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -161.126 flat angles C4'-P-C4' energy: -180.671 flat angles P-C4'-P energy: -108.750 tors. eta vs tors. theta energy: -268.503 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2811.058356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.058356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.794792 (E_RNA) where: Base-Base interactions energy: -1993.486 where: short stacking energy: -846.163 Base-Backbone interact. energy: -0.815 local terms energy: -821.494052 where: bonds (distance) C4'-P energy: -143.579 bonds (distance) P-C4' energy: -135.258 flat angles C4'-P-C4' energy: -166.917 flat angles P-C4'-P energy: -118.354 tors. eta vs tors. theta energy: -257.387 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2761.221257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.221257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.137583 (E_RNA) where: Base-Base interactions energy: -1961.475 where: short stacking energy: -832.100 Base-Backbone interact. energy: -3.175 local terms energy: -800.488005 where: bonds (distance) C4'-P energy: -138.796 bonds (distance) P-C4' energy: -135.912 flat angles C4'-P-C4' energy: -165.099 flat angles P-C4'-P energy: -103.937 tors. eta vs tors. theta energy: -256.743 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2669.767029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.767029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.098066 (E_RNA) where: Base-Base interactions energy: -1891.148 where: short stacking energy: -801.200 Base-Backbone interact. energy: -1.862 local terms energy: -780.088671 where: bonds (distance) C4'-P energy: -133.276 bonds (distance) P-C4' energy: -131.958 flat angles C4'-P-C4' energy: -168.759 flat angles P-C4'-P energy: -90.677 tors. eta vs tors. theta energy: -255.418 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2594.379155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.289077 (E_RNA) where: Base-Base interactions energy: -1825.029 where: short stacking energy: -771.336 Base-Backbone interact. energy: -2.665 local terms energy: -771.595053 where: bonds (distance) C4'-P energy: -133.049 bonds (distance) P-C4' energy: -132.559 flat angles C4'-P-C4' energy: -160.987 flat angles P-C4'-P energy: -105.425 tors. eta vs tors. theta energy: -239.575 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2494.806223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.806223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.898233 (E_RNA) where: Base-Base interactions energy: -1765.344 where: short stacking energy: -751.683 Base-Backbone interact. energy: -3.886 local terms energy: -733.668486 where: bonds (distance) C4'-P energy: -132.769 bonds (distance) P-C4' energy: -117.893 flat angles C4'-P-C4' energy: -163.408 flat angles P-C4'-P energy: -96.897 tors. eta vs tors. theta energy: -222.702 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2377.509834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.509834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.267146 (E_RNA) where: Base-Base interactions energy: -1703.509 where: short stacking energy: -721.050 Base-Backbone interact. energy: -1.701 local terms energy: -679.056645 where: bonds (distance) C4'-P energy: -113.214 bonds (distance) P-C4' energy: -110.421 flat angles C4'-P-C4' energy: -153.349 flat angles P-C4'-P energy: -85.437 tors. eta vs tors. theta energy: -216.636 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2311.989971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.989971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.215499 (E_RNA) where: Base-Base interactions energy: -1630.147 where: short stacking energy: -680.588 Base-Backbone interact. energy: 6.031 local terms energy: -694.099916 where: bonds (distance) C4'-P energy: -126.595 bonds (distance) P-C4' energy: -116.355 flat angles C4'-P-C4' energy: -142.818 flat angles P-C4'-P energy: -101.416 tors. eta vs tors. theta energy: -206.916 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -2272.746560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.746560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.952121 (E_RNA) where: Base-Base interactions energy: -1640.515 where: short stacking energy: -675.388 Base-Backbone interact. energy: -1.445 local terms energy: -633.991646 where: bonds (distance) C4'-P energy: -108.996 bonds (distance) P-C4' energy: -92.891 flat angles C4'-P-C4' energy: -148.660 flat angles P-C4'-P energy: -88.675 tors. eta vs tors. theta energy: -194.769 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -2131.242780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.242780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.355195 (E_RNA) where: Base-Base interactions energy: -1542.052 where: short stacking energy: -646.545 Base-Backbone interact. energy: -0.152 local terms energy: -597.151583 where: bonds (distance) C4'-P energy: -106.680 bonds (distance) P-C4' energy: -101.016 flat angles C4'-P-C4' energy: -130.716 flat angles P-C4'-P energy: -71.232 tors. eta vs tors. theta energy: -187.507 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2868.639402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.639402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.674294 (E_RNA) where: Base-Base interactions energy: -2007.461 where: short stacking energy: -873.630 Base-Backbone interact. energy: -2.264 local terms energy: -865.949478 where: bonds (distance) C4'-P energy: -162.155 bonds (distance) P-C4' energy: -155.442 flat angles C4'-P-C4' energy: -175.079 flat angles P-C4'-P energy: -102.221 tors. eta vs tors. theta energy: -271.052 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2816.777893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.777893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.529585 (E_RNA) where: Base-Base interactions energy: -1987.569 where: short stacking energy: -851.524 Base-Backbone interact. energy: -0.347 local terms energy: -833.614202 where: bonds (distance) C4'-P energy: -145.190 bonds (distance) P-C4' energy: -149.845 flat angles C4'-P-C4' energy: -166.825 flat angles P-C4'-P energy: -125.979 tors. eta vs tors. theta energy: -245.775 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2801.878199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.878199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.077892 (E_RNA) where: Base-Base interactions energy: -1983.498 where: short stacking energy: -853.446 Base-Backbone interact. energy: -1.833 local terms energy: -819.747197 where: bonds (distance) C4'-P energy: -132.369 bonds (distance) P-C4' energy: -135.226 flat angles C4'-P-C4' energy: -169.259 flat angles P-C4'-P energy: -122.181 tors. eta vs tors. theta energy: -260.713 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2670.811876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.811876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.705649 (E_RNA) where: Base-Base interactions energy: -1904.006 where: short stacking energy: -804.505 Base-Backbone interact. energy: -1.953 local terms energy: -768.746308 where: bonds (distance) C4'-P energy: -128.357 bonds (distance) P-C4' energy: -132.201 flat angles C4'-P-C4' energy: -158.583 flat angles P-C4'-P energy: -101.333 tors. eta vs tors. theta energy: -248.272 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2582.644860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.644860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.840573 (E_RNA) where: Base-Base interactions energy: -1818.884 where: short stacking energy: -756.810 Base-Backbone interact. energy: 1.559 local terms energy: -769.515736 where: bonds (distance) C4'-P energy: -132.192 bonds (distance) P-C4' energy: -128.791 flat angles C4'-P-C4' energy: -168.680 flat angles P-C4'-P energy: -107.637 tors. eta vs tors. theta energy: -232.215 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2526.098749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.098749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.447069 (E_RNA) where: Base-Base interactions energy: -1780.166 where: short stacking energy: -756.644 Base-Backbone interact. energy: -3.117 local terms energy: -749.164317 where: bonds (distance) C4'-P energy: -135.117 bonds (distance) P-C4' energy: -122.174 flat angles C4'-P-C4' energy: -158.564 flat angles P-C4'-P energy: -105.402 tors. eta vs tors. theta energy: -227.908 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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2452.866805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.866805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.967388 (E_RNA) where: Base-Base interactions energy: -1751.287 where: short stacking energy: -726.203 Base-Backbone interact. energy: -1.337 local terms energy: -703.343051 where: bonds (distance) C4'-P energy: -113.058 bonds (distance) P-C4' energy: -115.941 flat angles C4'-P-C4' energy: -153.104 flat angles P-C4'-P energy: -93.590 tors. eta vs tors. theta energy: -227.650 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2318.349313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.349313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.961289 (E_RNA) where: Base-Base interactions energy: -1635.543 where: short stacking energy: -692.170 Base-Backbone interact. energy: -1.549 local terms energy: -684.869851 where: bonds (distance) C4'-P energy: -118.364 bonds (distance) P-C4' energy: -126.382 flat angles C4'-P-C4' energy: -141.748 flat angles P-C4'-P energy: -102.999 tors. eta vs tors. theta energy: -195.377 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2231.835652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.835652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.069371 (E_RNA) where: Base-Base interactions energy: -1601.690 where: short stacking energy: -670.916 Base-Backbone interact. energy: -2.185 local terms energy: -632.193951 where: bonds (distance) C4'-P energy: -92.110 bonds (distance) P-C4' energy: -124.319 flat angles C4'-P-C4' energy: -135.555 flat angles P-C4'-P energy: -93.757 tors. eta vs tors. theta energy: -186.453 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -2132.135569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.135569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.645715 (E_RNA) where: Base-Base interactions energy: -1531.473 where: short stacking energy: -608.744 Base-Backbone interact. energy: -1.733 local terms energy: -601.440160 where: bonds (distance) C4'-P energy: -90.497 bonds (distance) P-C4' energy: -113.062 flat angles C4'-P-C4' energy: -142.476 flat angles P-C4'-P energy: -87.475 tors. eta vs tors. theta energy: -167.929 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2872.130509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.130509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.686581 (E_RNA) where: Base-Base interactions energy: -2015.783 where: short stacking energy: -872.066 Base-Backbone interact. energy: -3.253 local terms energy: -860.650564 where: bonds (distance) C4'-P energy: -152.567 bonds (distance) P-C4' energy: -147.618 flat angles C4'-P-C4' energy: -180.646 flat angles P-C4'-P energy: -111.180 tors. eta vs tors. theta energy: -268.640 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2800.507839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.507839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.885191 (E_RNA) where: Base-Base interactions energy: -2011.305 where: short stacking energy: -849.592 Base-Backbone interact. energy: -2.963 local terms energy: -794.617355 where: bonds (distance) C4'-P energy: -138.109 bonds (distance) P-C4' energy: -136.361 flat angles C4'-P-C4' energy: -157.654 flat angles P-C4'-P energy: -96.758 tors. eta vs tors. theta energy: -265.735 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2758.056548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.056548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.736279 (E_RNA) where: Base-Base interactions energy: -1948.542 where: short stacking energy: -836.784 Base-Backbone interact. energy: -0.941 local terms energy: -812.253079 where: bonds (distance) C4'-P energy: -135.319 bonds (distance) P-C4' energy: -133.158 flat angles C4'-P-C4' energy: -164.041 flat angles P-C4'-P energy: -122.115 tors. eta vs tors. theta energy: -257.621 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2678.134784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.134784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.232966 (E_RNA) where: Base-Base interactions energy: -1871.242 where: short stacking energy: -804.546 Base-Backbone interact. energy: -1.457 local terms energy: -810.534042 where: bonds (distance) C4'-P energy: -132.251 bonds (distance) P-C4' energy: -135.901 flat angles C4'-P-C4' energy: -176.806 flat angles P-C4'-P energy: -111.434 tors. eta vs tors. theta energy: -254.143 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2607.281619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.281619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.636882 (E_RNA) where: Base-Base interactions energy: -1839.503 where: short stacking energy: -766.134 Base-Backbone interact. energy: -1.409 local terms energy: -771.724460 where: bonds (distance) C4'-P energy: -145.098 bonds (distance) P-C4' energy: -129.653 flat angles C4'-P-C4' energy: -169.437 flat angles P-C4'-P energy: -92.000 tors. eta vs tors. theta energy: -235.536 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2512.086165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.086165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.130438 (E_RNA) where: Base-Base interactions energy: -1778.529 where: short stacking energy: -754.872 Base-Backbone interact. energy: -1.518 local terms energy: -738.084064 where: bonds (distance) C4'-P energy: -133.092 bonds (distance) P-C4' energy: -132.842 flat angles C4'-P-C4' energy: -152.460 flat angles P-C4'-P energy: -92.448 tors. eta vs tors. theta energy: -227.241 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2466.415643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.415643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.035943 (E_RNA) where: Base-Base interactions energy: -1716.295 where: short stacking energy: -724.979 Base-Backbone interact. energy: -2.072 local terms energy: -751.668694 where: bonds (distance) C4'-P energy: -133.630 bonds (distance) P-C4' energy: -145.918 flat angles C4'-P-C4' energy: -150.083 flat angles P-C4'-P energy: -97.017 tors. eta vs tors. theta energy: -225.021 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: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2275.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.238247 (E_RNA) where: Base-Base interactions energy: -1610.888 where: short stacking energy: -675.414 Base-Backbone interact. energy: -0.180 local terms energy: -668.170018 where: bonds (distance) C4'-P energy: -111.725 bonds (distance) P-C4' energy: -117.334 flat angles C4'-P-C4' energy: -146.786 flat angles P-C4'-P energy: -97.354 tors. eta vs tors. theta energy: -194.972 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: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2245.556580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.556580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.256693 (E_RNA) where: Base-Base interactions energy: -1575.431 where: short stacking energy: -656.442 Base-Backbone interact. energy: -0.776 local terms energy: -677.050098 where: bonds (distance) C4'-P energy: -128.411 bonds (distance) P-C4' energy: -119.572 flat angles C4'-P-C4' energy: -147.715 flat angles P-C4'-P energy: -84.114 tors. eta vs tors. theta energy: -197.238 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -2116.688464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.688464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.955263 (E_RNA) where: Base-Base interactions energy: -1541.932 where: short stacking energy: -638.852 Base-Backbone interact. energy: -1.053 local terms energy: -580.970633 where: bonds (distance) C4'-P energy: -111.197 bonds (distance) P-C4' energy: -92.660 flat angles C4'-P-C4' energy: -132.921 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -172.765 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2892.935708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.935708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.293984 (E_RNA) where: Base-Base interactions energy: -2022.049 where: short stacking energy: -885.187 Base-Backbone interact. energy: -0.301 local terms energy: -877.943188 where: bonds (distance) C4'-P energy: -151.974 bonds (distance) P-C4' energy: -143.991 flat angles C4'-P-C4' energy: -180.885 flat angles P-C4'-P energy: -126.838 tors. eta vs tors. theta energy: -274.256 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2801.062158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.062158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.160001 (E_RNA) where: Base-Base interactions energy: -1962.443 where: short stacking energy: -855.235 Base-Backbone interact. energy: -1.074 local terms energy: -843.643157 where: bonds (distance) C4'-P energy: -138.347 bonds (distance) P-C4' energy: -148.584 flat angles C4'-P-C4' energy: -174.650 flat angles P-C4'-P energy: -116.034 tors. eta vs tors. theta energy: -266.028 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2753.301960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.301960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.660177 (E_RNA) where: Base-Base interactions energy: -1943.487 where: short stacking energy: -830.772 Base-Backbone interact. energy: -1.480 local terms energy: -813.692621 where: bonds (distance) C4'-P energy: -141.306 bonds (distance) P-C4' energy: -138.818 flat angles C4'-P-C4' energy: -168.094 flat angles P-C4'-P energy: -113.273 tors. eta vs tors. theta energy: -252.201 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2696.879639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.879639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.751933 (E_RNA) where: Base-Base interactions energy: -1912.367 where: short stacking energy: -794.845 Base-Backbone interact. energy: -2.514 local terms energy: -786.871204 where: bonds (distance) C4'-P energy: -128.494 bonds (distance) P-C4' energy: -148.494 flat angles C4'-P-C4' energy: -153.748 flat angles P-C4'-P energy: -109.878 tors. eta vs tors. theta energy: -246.258 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2557.849294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.849294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.541043 (E_RNA) where: Base-Base interactions energy: -1811.237 where: short stacking energy: -760.379 Base-Backbone interact. energy: -3.657 local terms energy: -748.646763 where: bonds (distance) C4'-P energy: -129.071 bonds (distance) P-C4' energy: -133.874 flat angles C4'-P-C4' energy: -159.964 flat angles P-C4'-P energy: -103.429 tors. eta vs tors. theta energy: -222.309 Dist. restrs. and SS energy: 5.692 (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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2550.617122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.617122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.626968 (E_RNA) where: Base-Base interactions energy: -1824.523 where: short stacking energy: -782.242 Base-Backbone interact. energy: -4.699 local terms energy: -726.405264 where: bonds (distance) C4'-P energy: -114.322 bonds (distance) P-C4' energy: -132.029 flat angles C4'-P-C4' energy: -154.548 flat angles P-C4'-P energy: -94.710 tors. eta vs tors. theta energy: -230.797 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2401.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.348977 (E_RNA) where: Base-Base interactions energy: -1718.375 where: short stacking energy: -707.395 Base-Backbone interact. energy: -0.626 local terms energy: -685.347430 where: bonds (distance) C4'-P energy: -119.496 bonds (distance) P-C4' energy: -126.674 flat angles C4'-P-C4' energy: -144.728 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -211.975 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2279.052974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.052974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.030043 (E_RNA) where: Base-Base interactions energy: -1622.133 where: short stacking energy: -685.879 Base-Backbone interact. energy: -3.533 local terms energy: -658.363916 where: bonds (distance) C4'-P energy: -97.202 bonds (distance) P-C4' energy: -139.825 flat angles C4'-P-C4' energy: -132.984 flat angles P-C4'-P energy: -89.445 tors. eta vs tors. theta energy: -198.909 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: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2283.777147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.777147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.895802 (E_RNA) where: Base-Base interactions energy: -1604.225 where: short stacking energy: -666.923 Base-Backbone interact. energy: -0.883 local terms energy: -681.787837 where: bonds (distance) C4'-P energy: -110.123 bonds (distance) P-C4' energy: -143.633 flat angles C4'-P-C4' energy: -138.803 flat angles P-C4'-P energy: -78.287 tors. eta vs tors. theta energy: -210.941 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -2110.401248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.401248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.104051 (E_RNA) where: Base-Base interactions energy: -1493.373 where: short stacking energy: -601.363 Base-Backbone interact. energy: 3.043 local terms energy: -629.774538 where: bonds (distance) C4'-P energy: -122.672 bonds (distance) P-C4' energy: -118.036 flat angles C4'-P-C4' energy: -131.839 flat angles P-C4'-P energy: -83.484 tors. eta vs tors. theta energy: -173.743 Dist. restrs. and SS energy: 9.703 (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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2855.381822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.381822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.207427 (E_RNA) where: Base-Base interactions energy: -1990.592 where: short stacking energy: -886.661 Base-Backbone interact. energy: -3.651 local terms energy: -865.964271 where: bonds (distance) C4'-P energy: -154.286 bonds (distance) P-C4' energy: -159.416 flat angles C4'-P-C4' energy: -167.278 flat angles P-C4'-P energy: -129.144 tors. eta vs tors. theta energy: -255.841 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2823.870077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.870077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.273332 (E_RNA) where: Base-Base interactions energy: -1986.668 where: short stacking energy: -850.410 Base-Backbone interact. energy: -1.034 local terms energy: -842.570659 where: bonds (distance) C4'-P energy: -132.069 bonds (distance) P-C4' energy: -153.533 flat angles C4'-P-C4' energy: -179.681 flat angles P-C4'-P energy: -110.057 tors. eta vs tors. theta energy: -267.230 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2734.988509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.988509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.338671 (E_RNA) where: Base-Base interactions energy: -1942.336 where: short stacking energy: -853.054 Base-Backbone interact. energy: -1.249 local terms energy: -797.753817 where: bonds (distance) C4'-P energy: -137.039 bonds (distance) P-C4' energy: -125.466 flat angles C4'-P-C4' energy: -177.878 flat angles P-C4'-P energy: -105.235 tors. eta vs tors. theta energy: -252.136 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2666.191645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.191645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.006331 (E_RNA) where: Base-Base interactions energy: -1878.412 where: short stacking energy: -802.048 Base-Backbone interact. energy: -0.732 local terms energy: -791.861959 where: bonds (distance) C4'-P energy: -139.570 bonds (distance) P-C4' energy: -127.039 flat angles C4'-P-C4' energy: -165.030 flat angles P-C4'-P energy: -110.645 tors. eta vs tors. theta energy: -249.577 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2538.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.492621 (E_RNA) where: Base-Base interactions energy: -1769.440 where: short stacking energy: -759.389 Base-Backbone interact. energy: -3.971 local terms energy: -771.081363 where: bonds (distance) C4'-P energy: -132.505 bonds (distance) P-C4' energy: -141.645 flat angles C4'-P-C4' energy: -166.069 flat angles P-C4'-P energy: -94.904 tors. eta vs tors. theta energy: -235.958 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2522.075613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.306379 (E_RNA) where: Base-Base interactions energy: -1788.862 where: short stacking energy: -758.571 Base-Backbone interact. energy: -1.256 local terms energy: -737.188714 where: bonds (distance) C4'-P energy: -120.100 bonds (distance) P-C4' energy: -122.549 flat angles C4'-P-C4' energy: -169.089 flat angles P-C4'-P energy: -94.528 tors. eta vs tors. theta energy: -230.922 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2394.894272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.894272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.155047 (E_RNA) where: Base-Base interactions energy: -1693.895 where: short stacking energy: -727.573 Base-Backbone interact. energy: 0.633 local terms energy: -706.893400 where: bonds (distance) C4'-P energy: -117.191 bonds (distance) P-C4' energy: -122.444 flat angles C4'-P-C4' energy: -156.068 flat angles P-C4'-P energy: -94.543 tors. eta vs tors. theta energy: -216.647 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2296.268077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.268077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.372377 (E_RNA) where: Base-Base interactions energy: -1620.760 where: short stacking energy: -640.368 Base-Backbone interact. energy: -2.885 local terms energy: -676.727571 where: bonds (distance) C4'-P energy: -121.808 bonds (distance) P-C4' energy: -123.790 flat angles C4'-P-C4' energy: -139.027 flat angles P-C4'-P energy: -88.572 tors. eta vs tors. theta energy: -203.531 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2246.606932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.606932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.928462 (E_RNA) where: Base-Base interactions energy: -1590.971 where: short stacking energy: -677.916 Base-Backbone interact. energy: 0.315 local terms energy: -663.272971 where: bonds (distance) C4'-P energy: -129.537 bonds (distance) P-C4' energy: -116.562 flat angles C4'-P-C4' energy: -144.014 flat angles P-C4'-P energy: -82.222 tors. eta vs tors. theta energy: -190.938 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -2063.358139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.358139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.817847 (E_RNA) where: Base-Base interactions energy: -1447.705 where: short stacking energy: -591.244 Base-Backbone interact. energy: -0.981 local terms energy: -621.131849 where: bonds (distance) C4'-P energy: -110.522 bonds (distance) P-C4' energy: -119.661 flat angles C4'-P-C4' energy: -127.261 flat angles P-C4'-P energy: -77.768 tors. eta vs tors. theta energy: -185.919 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2885.331012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.331012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.838012 (E_RNA) where: Base-Base interactions energy: -2010.380 where: short stacking energy: -859.114 Base-Backbone interact. energy: -1.906 local terms energy: -879.552209 where: bonds (distance) C4'-P energy: -157.191 bonds (distance) P-C4' energy: -140.938 flat angles C4'-P-C4' energy: -175.616 flat angles P-C4'-P energy: -131.400 tors. eta vs tors. theta energy: -274.407 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2805.676613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.676613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.961151 (E_RNA) where: Base-Base interactions energy: -1972.362 where: short stacking energy: -855.377 Base-Backbone interact. energy: -3.572 local terms energy: -837.026946 where: bonds (distance) C4'-P energy: -145.034 bonds (distance) P-C4' energy: -139.152 flat angles C4'-P-C4' energy: -178.826 flat angles P-C4'-P energy: -117.962 tors. eta vs tors. theta energy: -256.053 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2765.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.978946 (E_RNA) where: Base-Base interactions energy: -1947.124 where: short stacking energy: -827.236 Base-Backbone interact. energy: -0.749 local terms energy: -821.106387 where: bonds (distance) C4'-P energy: -141.494 bonds (distance) P-C4' energy: -149.281 flat angles C4'-P-C4' energy: -163.641 flat angles P-C4'-P energy: -117.970 tors. eta vs tors. theta energy: -248.721 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2660.844758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.844758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.925130 (E_RNA) where: Base-Base interactions energy: -1898.771 where: short stacking energy: -796.441 Base-Backbone interact. energy: -5.429 local terms energy: -761.725845 where: bonds (distance) C4'-P energy: -126.627 bonds (distance) P-C4' energy: -129.468 flat angles C4'-P-C4' energy: -153.334 flat angles P-C4'-P energy: -111.056 tors. eta vs tors. theta energy: -241.240 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2585.193199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.193199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.464566 (E_RNA) where: Base-Base interactions energy: -1844.411 where: short stacking energy: -789.971 Base-Backbone interact. energy: -2.327 local terms energy: -744.725767 where: bonds (distance) C4'-P energy: -114.521 bonds (distance) P-C4' energy: -134.282 flat angles C4'-P-C4' energy: -158.078 flat angles P-C4'-P energy: -101.590 tors. eta vs tors. theta energy: -236.254 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2503.698454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.698454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.997148 (E_RNA) where: Base-Base interactions energy: -1784.932 where: short stacking energy: -754.503 Base-Backbone interact. energy: -0.068 local terms energy: -724.997499 where: bonds (distance) C4'-P energy: -103.412 bonds (distance) P-C4' energy: -135.298 flat angles C4'-P-C4' energy: -150.268 flat angles P-C4'-P energy: -108.774 tors. eta vs tors. theta energy: -227.245 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2387.555702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.555702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.458017 (E_RNA) where: Base-Base interactions energy: -1712.433 where: short stacking energy: -732.204 Base-Backbone interact. energy: -1.270 local terms energy: -678.754367 where: bonds (distance) C4'-P energy: -125.003 bonds (distance) P-C4' energy: -119.434 flat angles C4'-P-C4' energy: -147.823 flat angles P-C4'-P energy: -80.495 tors. eta vs tors. theta energy: -206.000 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2335.341413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.341413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.291346 (E_RNA) where: Base-Base interactions energy: -1694.887 where: short stacking energy: -716.522 Base-Backbone interact. energy: 1.460 local terms energy: -643.864616 where: bonds (distance) C4'-P energy: -91.583 bonds (distance) P-C4' energy: -124.862 flat angles C4'-P-C4' energy: -139.370 flat angles P-C4'-P energy: -80.731 tors. eta vs tors. theta energy: -207.319 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2218.747037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.747037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.931079 (E_RNA) where: Base-Base interactions energy: -1586.625 where: short stacking energy: -672.409 Base-Backbone interact. energy: 6.545 local terms energy: -644.850181 where: bonds (distance) C4'-P energy: -115.553 bonds (distance) P-C4' energy: -113.582 flat angles C4'-P-C4' energy: -132.677 flat angles P-C4'-P energy: -82.719 tors. eta vs tors. theta energy: -200.319 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -2106.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.418219 (E_RNA) where: Base-Base interactions energy: -1503.160 where: short stacking energy: -643.941 Base-Backbone interact. energy: 0.626 local terms energy: -611.884624 where: bonds (distance) C4'-P energy: -109.651 bonds (distance) P-C4' energy: -97.076 flat angles C4'-P-C4' energy: -133.733 flat angles P-C4'-P energy: -88.283 tors. eta vs tors. theta energy: -183.141 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2875.423273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.423273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.100713 (E_RNA) where: Base-Base interactions energy: -2020.783 where: short stacking energy: -878.621 Base-Backbone interact. energy: -2.130 local terms energy: -858.187641 where: bonds (distance) C4'-P energy: -151.741 bonds (distance) P-C4' energy: -148.799 flat angles C4'-P-C4' energy: -173.725 flat angles P-C4'-P energy: -121.749 tors. eta vs tors. theta energy: -262.174 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2817.235838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.235838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.550433 (E_RNA) where: Base-Base interactions energy: -2008.722 where: short stacking energy: -851.867 Base-Backbone interact. energy: -0.794 local terms energy: -815.034350 where: bonds (distance) C4'-P energy: -147.501 bonds (distance) P-C4' energy: -134.612 flat angles C4'-P-C4' energy: -175.427 flat angles P-C4'-P energy: -100.028 tors. eta vs tors. theta energy: -257.466 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2726.659800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.659800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.309056 (E_RNA) where: Base-Base interactions energy: -1941.579 where: short stacking energy: -839.558 Base-Backbone interact. energy: -3.115 local terms energy: -787.614862 where: bonds (distance) C4'-P energy: -131.916 bonds (distance) P-C4' energy: -134.943 flat angles C4'-P-C4' energy: -152.543 flat angles P-C4'-P energy: -109.249 tors. eta vs tors. theta energy: -258.964 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2684.674447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.674447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.494489 (E_RNA) where: Base-Base interactions energy: -1886.029 where: short stacking energy: -841.398 Base-Backbone interact. energy: -1.172 local terms energy: -805.292811 where: bonds (distance) C4'-P energy: -129.401 bonds (distance) P-C4' energy: -138.534 flat angles C4'-P-C4' energy: -178.219 flat angles P-C4'-P energy: -104.907 tors. eta vs tors. theta energy: -254.231 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2606.348349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.348349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.316015 (E_RNA) where: Base-Base interactions energy: -1822.863 where: short stacking energy: -790.093 Base-Backbone interact. energy: -1.331 local terms energy: -788.121674 where: bonds (distance) C4'-P energy: -125.263 bonds (distance) P-C4' energy: -135.963 flat angles C4'-P-C4' energy: -168.569 flat angles P-C4'-P energy: -114.425 tors. eta vs tors. theta energy: -243.902 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2513.600060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.600060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.494378 (E_RNA) where: Base-Base interactions energy: -1768.058 where: short stacking energy: -734.815 Base-Backbone interact. energy: -0.769 local terms energy: -753.667633 where: bonds (distance) C4'-P energy: -122.685 bonds (distance) P-C4' energy: -145.201 flat angles C4'-P-C4' energy: -160.914 flat angles P-C4'-P energy: -100.658 tors. eta vs tors. theta energy: -224.210 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2374.271688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.271688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.391775 (E_RNA) where: Base-Base interactions energy: -1649.550 where: short stacking energy: -695.863 Base-Backbone interact. energy: 0.708 local terms energy: -728.549999 where: bonds (distance) C4'-P energy: -142.916 bonds (distance) P-C4' energy: -140.023 flat angles C4'-P-C4' energy: -158.515 flat angles P-C4'-P energy: -83.085 tors. eta vs tors. theta energy: -204.011 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2286.837574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.837574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.868038 (E_RNA) where: Base-Base interactions energy: -1600.817 where: short stacking energy: -672.314 Base-Backbone interact. energy: -0.195 local terms energy: -689.855780 where: bonds (distance) C4'-P energy: -115.748 bonds (distance) P-C4' energy: -132.079 flat angles C4'-P-C4' energy: -156.257 flat angles P-C4'-P energy: -93.196 tors. eta vs tors. theta energy: -192.577 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -2243.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.714779 (E_RNA) where: Base-Base interactions energy: -1598.616 where: short stacking energy: -673.583 Base-Backbone interact. energy: -0.468 local terms energy: -648.631021 where: bonds (distance) C4'-P energy: -123.724 bonds (distance) P-C4' energy: -87.081 flat angles C4'-P-C4' energy: -150.028 flat angles P-C4'-P energy: -89.581 tors. eta vs tors. theta energy: -198.218 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -2110.533078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.533078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.016602 (E_RNA) where: Base-Base interactions energy: -1517.535 where: short stacking energy: -630.862 Base-Backbone interact. energy: -1.865 local terms energy: -596.616686 where: bonds (distance) C4'-P energy: -93.056 bonds (distance) P-C4' energy: -105.842 flat angles C4'-P-C4' energy: -131.020 flat angles P-C4'-P energy: -85.826 tors. eta vs tors. theta energy: -180.873 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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2904.734747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.734747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.280174 (E_RNA) where: Base-Base interactions energy: -2042.786 where: short stacking energy: -894.187 Base-Backbone interact. energy: -4.003 local terms energy: -864.491076 where: bonds (distance) C4'-P energy: -157.161 bonds (distance) P-C4' energy: -143.268 flat angles C4'-P-C4' energy: -182.274 flat angles P-C4'-P energy: -117.807 tors. eta vs tors. theta energy: -263.981 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2791.086818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.086818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.239977 (E_RNA) where: Base-Base interactions energy: -1989.546 where: short stacking energy: -859.179 Base-Backbone interact. energy: -2.697 local terms energy: -802.997567 where: bonds (distance) C4'-P energy: -131.724 bonds (distance) P-C4' energy: -117.925 flat angles C4'-P-C4' energy: -177.342 flat angles P-C4'-P energy: -117.850 tors. eta vs tors. theta energy: -258.156 Dist. restrs. and SS energy: 4.153 (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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2714.167511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.167511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.709780 (E_RNA) where: Base-Base interactions energy: -1915.369 where: short stacking energy: -829.703 Base-Backbone interact. energy: 0.103 local terms energy: -802.443215 where: bonds (distance) C4'-P energy: -134.089 bonds (distance) P-C4' energy: -145.510 flat angles C4'-P-C4' energy: -170.715 flat angles P-C4'-P energy: -113.598 tors. eta vs tors. theta energy: -238.530 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2661.567377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.567377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.658924 (E_RNA) where: Base-Base interactions energy: -1883.789 where: short stacking energy: -806.586 Base-Backbone interact. energy: -0.480 local terms energy: -785.389344 where: bonds (distance) C4'-P energy: -133.455 bonds (distance) P-C4' energy: -127.398 flat angles C4'-P-C4' energy: -169.224 flat angles P-C4'-P energy: -115.390 tors. eta vs tors. theta energy: -239.921 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2534.463306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.463306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.905027 (E_RNA) where: Base-Base interactions energy: -1813.495 where: short stacking energy: -770.516 Base-Backbone interact. energy: 1.406 local terms energy: -727.816298 where: bonds (distance) C4'-P energy: -111.432 bonds (distance) P-C4' energy: -128.920 flat angles C4'-P-C4' energy: -171.153 flat angles P-C4'-P energy: -86.472 tors. eta vs tors. theta energy: -229.839 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2486.933888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.933888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.967029 (E_RNA) where: Base-Base interactions energy: -1747.337 where: short stacking energy: -732.692 Base-Backbone interact. energy: 0.693 local terms energy: -748.323028 where: bonds (distance) C4'-P energy: -126.583 bonds (distance) P-C4' energy: -123.839 flat angles C4'-P-C4' energy: -152.235 flat angles P-C4'-P energy: -111.944 tors. eta vs tors. theta energy: -233.722 Dist. restrs. and SS energy: 8.033 (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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2368.438597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.438597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.246890 (E_RNA) where: Base-Base interactions energy: -1685.328 where: short stacking energy: -690.868 Base-Backbone interact. energy: -2.931 local terms energy: -685.987985 where: bonds (distance) C4'-P energy: -114.065 bonds (distance) P-C4' energy: -128.461 flat angles C4'-P-C4' energy: -153.371 flat angles P-C4'-P energy: -83.178 tors. eta vs tors. theta energy: -206.913 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2346.529378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.529378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.724533 (E_RNA) where: Base-Base interactions energy: -1680.334 where: short stacking energy: -701.725 Base-Backbone interact. energy: 0.883 local terms energy: -671.273148 where: bonds (distance) C4'-P energy: -115.162 bonds (distance) P-C4' energy: -105.445 flat angles C4'-P-C4' energy: -147.829 flat angles P-C4'-P energy: -91.966 tors. eta vs tors. theta energy: -210.871 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2214.862225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.862225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.307408 (E_RNA) where: Base-Base interactions energy: -1589.089 where: short stacking energy: -662.757 Base-Backbone interact. energy: -1.167 local terms energy: -628.051444 where: bonds (distance) C4'-P energy: -116.227 bonds (distance) P-C4' energy: -99.823 flat angles C4'-P-C4' energy: -122.861 flat angles P-C4'-P energy: -98.757 tors. eta vs tors. theta energy: -190.384 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -2151.832891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.832891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.693013 (E_RNA) where: Base-Base interactions energy: -1531.053 where: short stacking energy: -649.310 Base-Backbone interact. energy: 4.142 local terms energy: -633.781375 where: bonds (distance) C4'-P energy: -117.490 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -126.707 flat angles P-C4'-P energy: -74.759 tors. eta vs tors. theta energy: -185.035 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2870.473526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.473526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.937144 (E_RNA) where: Base-Base interactions energy: -2004.494 where: short stacking energy: -871.051 Base-Backbone interact. energy: -3.099 local terms energy: -869.343901 where: bonds (distance) C4'-P energy: -137.453 bonds (distance) P-C4' energy: -157.481 flat angles C4'-P-C4' energy: -177.888 flat angles P-C4'-P energy: -128.866 tors. eta vs tors. theta energy: -267.655 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2817.624195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.624195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.127532 (E_RNA) where: Base-Base interactions energy: -1972.922 where: short stacking energy: -859.317 Base-Backbone interact. energy: -3.486 local terms energy: -845.719478 where: bonds (distance) C4'-P energy: -147.342 bonds (distance) P-C4' energy: -139.859 flat angles C4'-P-C4' energy: -175.042 flat angles P-C4'-P energy: -122.467 tors. eta vs tors. theta energy: -261.009 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2702.704090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.704090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.326437 (E_RNA) where: Base-Base interactions energy: -1893.067 where: short stacking energy: -807.954 Base-Backbone interact. energy: -2.035 local terms energy: -812.225147 where: bonds (distance) C4'-P energy: -147.173 bonds (distance) P-C4' energy: -153.327 flat angles C4'-P-C4' energy: -167.473 flat angles P-C4'-P energy: -104.156 tors. eta vs tors. theta energy: -240.096 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2680.605870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.605870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.729535 (E_RNA) where: Base-Base interactions energy: -1914.568 where: short stacking energy: -824.858 Base-Backbone interact. energy: -0.719 local terms energy: -770.442769 where: bonds (distance) C4'-P energy: -126.225 bonds (distance) P-C4' energy: -130.453 flat angles C4'-P-C4' energy: -158.219 flat angles P-C4'-P energy: -108.089 tors. eta vs tors. theta energy: -247.457 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2559.679082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.679082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.044697 (E_RNA) where: Base-Base interactions energy: -1797.399 where: short stacking energy: -746.175 Base-Backbone interact. energy: -1.988 local terms energy: -763.658174 where: bonds (distance) C4'-P energy: -122.069 bonds (distance) P-C4' energy: -136.535 flat angles C4'-P-C4' energy: -166.882 flat angles P-C4'-P energy: -103.986 tors. eta vs tors. theta energy: -234.185 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2510.361485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.361485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.224635 (E_RNA) where: Base-Base interactions energy: -1784.308 where: short stacking energy: -767.087 Base-Backbone interact. energy: -1.216 local terms energy: -732.701059 where: bonds (distance) C4'-P energy: -120.950 bonds (distance) P-C4' energy: -124.991 flat angles C4'-P-C4' energy: -167.864 flat angles P-C4'-P energy: -79.876 tors. eta vs tors. theta energy: -239.020 Dist. restrs. and SS energy: 7.863 (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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2427.460760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.460760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.171723 (E_RNA) where: Base-Base interactions energy: -1670.273 where: short stacking energy: -707.785 Base-Backbone interact. energy: -3.102 local terms energy: -759.796749 where: bonds (distance) C4'-P energy: -134.753 bonds (distance) P-C4' energy: -152.184 flat angles C4'-P-C4' energy: -143.455 flat angles P-C4'-P energy: -112.387 tors. eta vs tors. theta energy: -217.017 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2282.601122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.601122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.109226 (E_RNA) where: Base-Base interactions energy: -1606.490 where: short stacking energy: -676.286 Base-Backbone interact. energy: -1.552 local terms energy: -678.067012 where: bonds (distance) C4'-P energy: -125.008 bonds (distance) P-C4' energy: -118.068 flat angles C4'-P-C4' energy: -155.030 flat angles P-C4'-P energy: -72.600 tors. eta vs tors. theta energy: -207.361 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: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -2264.691196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.691196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.121901 (E_RNA) where: Base-Base interactions energy: -1610.063 where: short stacking energy: -668.299 Base-Backbone interact. energy: -1.016 local terms energy: -659.043450 where: bonds (distance) C4'-P energy: -90.439 bonds (distance) P-C4' energy: -129.548 flat angles C4'-P-C4' energy: -159.436 flat angles P-C4'-P energy: -87.095 tors. eta vs tors. theta energy: -192.526 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -2110.138413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.138413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.652158 (E_RNA) where: Base-Base interactions energy: -1520.164 where: short stacking energy: -615.699 Base-Backbone interact. energy: -1.581 local terms energy: -591.906676 where: bonds (distance) C4'-P energy: -117.135 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -137.792 flat angles P-C4'-P energy: -66.277 tors. eta vs tors. theta energy: -189.187 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2850.115129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.115129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.791504 (E_RNA) where: Base-Base interactions energy: -2010.701 where: short stacking energy: -850.965 Base-Backbone interact. energy: -2.129 local terms energy: -841.962201 where: bonds (distance) C4'-P energy: -137.820 bonds (distance) P-C4' energy: -146.063 flat angles C4'-P-C4' energy: -177.671 flat angles P-C4'-P energy: -120.840 tors. eta vs tors. theta energy: -259.568 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2829.734533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.734533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.033218 (E_RNA) where: Base-Base interactions energy: -1977.159 where: short stacking energy: -876.466 Base-Backbone interact. energy: -2.021 local terms energy: -856.853416 where: bonds (distance) C4'-P energy: -142.175 bonds (distance) P-C4' energy: -151.895 flat angles C4'-P-C4' energy: -179.246 flat angles P-C4'-P energy: -116.679 tors. eta vs tors. theta energy: -266.859 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2780.693432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.693432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.792898 (E_RNA) where: Base-Base interactions energy: -1937.732 where: short stacking energy: -828.878 Base-Backbone interact. energy: -2.721 local terms energy: -843.340135 where: bonds (distance) C4'-P energy: -165.146 bonds (distance) P-C4' energy: -136.338 flat angles C4'-P-C4' energy: -166.661 flat angles P-C4'-P energy: -121.979 tors. eta vs tors. theta energy: -253.217 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2691.266425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.266425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.532663 (E_RNA) where: Base-Base interactions energy: -1907.431 where: short stacking energy: -809.719 Base-Backbone interact. energy: 1.207 local terms energy: -790.308046 where: bonds (distance) C4'-P energy: -129.420 bonds (distance) P-C4' energy: -131.373 flat angles C4'-P-C4' energy: -163.427 flat angles P-C4'-P energy: -114.283 tors. eta vs tors. theta energy: -251.804 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2582.392339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.392339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.626416 (E_RNA) where: Base-Base interactions energy: -1822.171 where: short stacking energy: -766.737 Base-Backbone interact. energy: 0.370 local terms energy: -762.824861 where: bonds (distance) C4'-P energy: -140.816 bonds (distance) P-C4' energy: -142.099 flat angles C4'-P-C4' energy: -146.364 flat angles P-C4'-P energy: -90.784 tors. eta vs tors. theta energy: -242.762 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2511.515327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.515327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.450004 (E_RNA) where: Base-Base interactions energy: -1768.037 where: short stacking energy: -749.287 Base-Backbone interact. energy: -1.497 local terms energy: -747.916228 where: bonds (distance) C4'-P energy: -146.036 bonds (distance) P-C4' energy: -119.628 flat angles C4'-P-C4' energy: -155.207 flat angles P-C4'-P energy: -94.982 tors. eta vs tors. theta energy: -232.063 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2437.341769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.341769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.699416 (E_RNA) where: Base-Base interactions energy: -1732.136 where: short stacking energy: -742.180 Base-Backbone interact. energy: -0.079 local terms energy: -709.483724 where: bonds (distance) C4'-P energy: -103.480 bonds (distance) P-C4' energy: -139.838 flat angles C4'-P-C4' energy: -144.360 flat angles P-C4'-P energy: -94.309 tors. eta vs tors. theta energy: -227.497 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2287.227083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.227083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.806663 (E_RNA) where: Base-Base interactions energy: -1610.868 where: short stacking energy: -661.858 Base-Backbone interact. energy: -3.434 local terms energy: -675.504217 where: bonds (distance) C4'-P energy: -115.336 bonds (distance) P-C4' energy: -132.972 flat angles C4'-P-C4' energy: -154.291 flat angles P-C4'-P energy: -73.971 tors. eta vs tors. theta energy: -198.935 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -2230.527888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.527888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.105029 (E_RNA) where: Base-Base interactions energy: -1567.106 where: short stacking energy: -655.819 Base-Backbone interact. energy: 1.527 local terms energy: -668.525814 where: bonds (distance) C4'-P energy: -138.275 bonds (distance) P-C4' energy: -104.551 flat angles C4'-P-C4' energy: -142.609 flat angles P-C4'-P energy: -83.506 tors. eta vs tors. theta energy: -199.584 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -2161.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.713705 (E_RNA) where: Base-Base interactions energy: -1541.791 where: short stacking energy: -613.359 Base-Backbone interact. energy: -1.249 local terms energy: -622.674015 where: bonds (distance) C4'-P energy: -119.666 bonds (distance) P-C4' energy: -110.540 flat angles C4'-P-C4' energy: -115.808 flat angles P-C4'-P energy: -95.589 tors. eta vs tors. theta energy: -181.071 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2841.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.941068 (E_RNA) where: Base-Base interactions energy: -2017.803 where: short stacking energy: -869.097 Base-Backbone interact. energy: -2.340 local terms energy: -827.798013 where: bonds (distance) C4'-P energy: -146.911 bonds (distance) P-C4' energy: -130.656 flat angles C4'-P-C4' energy: -173.369 flat angles P-C4'-P energy: -115.049 tors. eta vs tors. theta energy: -261.812 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2828.113567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.113567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.895299 (E_RNA) where: Base-Base interactions energy: -1993.690 where: short stacking energy: -867.039 Base-Backbone interact. energy: 1.196 local terms energy: -842.400821 where: bonds (distance) C4'-P energy: -144.680 bonds (distance) P-C4' energy: -148.145 flat angles C4'-P-C4' energy: -172.679 flat angles P-C4'-P energy: -117.081 tors. eta vs tors. theta energy: -259.817 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2722.710240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.710240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.015383 (E_RNA) where: Base-Base interactions energy: -1929.456 where: short stacking energy: -825.080 Base-Backbone interact. energy: -2.254 local terms energy: -795.305651 where: bonds (distance) C4'-P energy: -145.117 bonds (distance) P-C4' energy: -116.267 flat angles C4'-P-C4' energy: -170.947 flat angles P-C4'-P energy: -116.282 tors. eta vs tors. theta energy: -246.693 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: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2680.356194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.356194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.953709 (E_RNA) where: Base-Base interactions energy: -1893.536 where: short stacking energy: -810.420 Base-Backbone interact. energy: -4.081 local terms energy: -788.336015 where: bonds (distance) C4'-P energy: -132.489 bonds (distance) P-C4' energy: -134.910 flat angles C4'-P-C4' energy: -153.345 flat angles P-C4'-P energy: -117.199 tors. eta vs tors. theta energy: -250.393 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2530.899076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.899076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.370604 (E_RNA) where: Base-Base interactions energy: -1800.962 where: short stacking energy: -755.499 Base-Backbone interact. energy: -1.996 local terms energy: -730.413149 where: bonds (distance) C4'-P energy: -132.605 bonds (distance) P-C4' energy: -141.549 flat angles C4'-P-C4' energy: -155.827 flat angles P-C4'-P energy: -87.672 tors. eta vs tors. theta energy: -212.761 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2487.763578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.763578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.651076 (E_RNA) where: Base-Base interactions energy: -1777.786 where: short stacking energy: -730.753 Base-Backbone interact. energy: -1.074 local terms energy: -716.791100 where: bonds (distance) C4'-P energy: -106.126 bonds (distance) P-C4' energy: -121.761 flat angles C4'-P-C4' energy: -152.698 flat angles P-C4'-P energy: -112.979 tors. eta vs tors. theta energy: -223.227 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2411.313952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.313952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.675167 (E_RNA) where: Base-Base interactions energy: -1712.851 where: short stacking energy: -711.441 Base-Backbone interact. energy: -0.640 local terms energy: -705.183920 where: bonds (distance) C4'-P energy: -129.186 bonds (distance) P-C4' energy: -116.276 flat angles C4'-P-C4' energy: -144.075 flat angles P-C4'-P energy: -96.204 tors. eta vs tors. theta energy: -219.443 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2301.816022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.816022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.898682 (E_RNA) where: Base-Base interactions energy: -1607.557 where: short stacking energy: -685.637 Base-Backbone interact. energy: 0.623 local terms energy: -700.964441 where: bonds (distance) C4'-P energy: -121.643 bonds (distance) P-C4' energy: -120.879 flat angles C4'-P-C4' energy: -146.733 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -211.945 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2188.630875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.630875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.712658 (E_RNA) where: Base-Base interactions energy: -1546.488 where: short stacking energy: -666.112 Base-Backbone interact. energy: 1.831 local terms energy: -654.055741 where: bonds (distance) C4'-P energy: -109.467 bonds (distance) P-C4' energy: -123.510 flat angles C4'-P-C4' energy: -152.113 flat angles P-C4'-P energy: -77.514 tors. eta vs tors. theta energy: -191.451 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -2111.622249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.622249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.007819 (E_RNA) where: Base-Base interactions energy: -1503.681 where: short stacking energy: -608.831 Base-Backbone interact. energy: 0.541 local terms energy: -617.868000 where: bonds (distance) C4'-P energy: -104.165 bonds (distance) P-C4' energy: -114.092 flat angles C4'-P-C4' energy: -132.929 flat angles P-C4'-P energy: -92.643 tors. eta vs tors. theta energy: -174.038 Dist. restrs. and SS energy: 9.386 (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: 156 Temperature: 0.900000 Total energy: -2896.485966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.485966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.925547 (E_RNA) where: Base-Base interactions energy: -2017.717 where: short stacking energy: -870.165 Base-Backbone interact. energy: -3.093 local terms energy: -882.115610 where: bonds (distance) C4'-P energy: -158.501 bonds (distance) P-C4' energy: -150.343 flat angles C4'-P-C4' energy: -176.878 flat angles P-C4'-P energy: -123.970 tors. eta vs tors. theta energy: -272.423 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2802.049941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.049941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.562389 (E_RNA) where: Base-Base interactions energy: -1971.144 where: short stacking energy: -852.644 Base-Backbone interact. energy: -3.816 local terms energy: -834.602215 where: bonds (distance) C4'-P energy: -138.603 bonds (distance) P-C4' energy: -150.965 flat angles C4'-P-C4' energy: -167.845 flat angles P-C4'-P energy: -114.837 tors. eta vs tors. theta energy: -262.352 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2699.596272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.596272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.698531 (E_RNA) where: Base-Base interactions energy: -1897.999 where: short stacking energy: -810.505 Base-Backbone interact. energy: -2.479 local terms energy: -804.220232 where: bonds (distance) C4'-P energy: -149.374 bonds (distance) P-C4' energy: -142.548 flat angles C4'-P-C4' energy: -156.213 flat angles P-C4'-P energy: -112.554 tors. eta vs tors. theta energy: -243.530 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2698.001656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.001656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.220832 (E_RNA) where: Base-Base interactions energy: -1903.071 where: short stacking energy: -792.099 Base-Backbone interact. energy: -3.975 local terms energy: -795.175269 where: bonds (distance) C4'-P energy: -139.887 bonds (distance) P-C4' energy: -136.377 flat angles C4'-P-C4' energy: -168.969 flat angles P-C4'-P energy: -103.007 tors. eta vs tors. theta energy: -246.936 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2605.103342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.103342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.178471 (E_RNA) where: Base-Base interactions energy: -1844.499 where: short stacking energy: -791.161 Base-Backbone interact. energy: -3.920 local terms energy: -765.759273 where: bonds (distance) C4'-P energy: -137.466 bonds (distance) P-C4' energy: -120.145 flat angles C4'-P-C4' energy: -163.411 flat angles P-C4'-P energy: -99.030 tors. eta vs tors. theta energy: -245.707 Dist. restrs. and SS energy: 9.075 (S_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: 156 Temperature: 1.150000 Total energy: -2457.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.761657 (E_RNA) where: Base-Base interactions energy: -1741.417 where: short stacking energy: -718.775 Base-Backbone interact. energy: -2.819 local terms energy: -715.525137 where: bonds (distance) C4'-P energy: -120.353 bonds (distance) P-C4' energy: -130.058 flat angles C4'-P-C4' energy: -154.279 flat angles P-C4'-P energy: -98.247 tors. eta vs tors. theta energy: -212.589 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2401.446956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.446956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.962315 (E_RNA) where: Base-Base interactions energy: -1692.185 where: short stacking energy: -730.977 Base-Backbone interact. energy: 0.307 local terms energy: -712.083762 where: bonds (distance) C4'-P energy: -117.768 bonds (distance) P-C4' energy: -135.028 flat angles C4'-P-C4' energy: -140.333 flat angles P-C4'-P energy: -96.652 tors. eta vs tors. theta energy: -222.303 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2351.016610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.016610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.825976 (E_RNA) where: Base-Base interactions energy: -1641.434 where: short stacking energy: -700.401 Base-Backbone interact. energy: -0.467 local terms energy: -714.924754 where: bonds (distance) C4'-P energy: -125.504 bonds (distance) P-C4' energy: -128.964 flat angles C4'-P-C4' energy: -149.523 flat angles P-C4'-P energy: -101.676 tors. eta vs tors. theta energy: -209.259 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2166.047133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.047133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.494532 (E_RNA) where: Base-Base interactions energy: -1559.261 where: short stacking energy: -630.304 Base-Backbone interact. energy: -0.508 local terms energy: -613.725340 where: bonds (distance) C4'-P energy: -130.538 bonds (distance) P-C4' energy: -98.830 flat angles C4'-P-C4' energy: -124.858 flat angles P-C4'-P energy: -78.903 tors. eta vs tors. theta energy: -180.597 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -2099.585721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.585721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.726586 (E_RNA) where: Base-Base interactions energy: -1484.204 where: short stacking energy: -620.304 Base-Backbone interact. energy: -0.054 local terms energy: -627.468511 where: bonds (distance) C4'-P energy: -101.582 bonds (distance) P-C4' energy: -113.836 flat angles C4'-P-C4' energy: -149.338 flat angles P-C4'-P energy: -90.411 tors. eta vs tors. theta energy: -172.302 Dist. restrs. and SS energy: 12.141 (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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2899.184145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.184145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.910529 (E_RNA) where: Base-Base interactions energy: -2017.324 where: short stacking energy: -869.172 Base-Backbone interact. energy: -5.312 local terms energy: -883.273879 where: bonds (distance) C4'-P energy: -140.899 bonds (distance) P-C4' energy: -157.604 flat angles C4'-P-C4' energy: -180.794 flat angles P-C4'-P energy: -132.672 tors. eta vs tors. theta energy: -271.305 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2821.198112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.198112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.975652 (E_RNA) where: Base-Base interactions energy: -1988.185 where: short stacking energy: -855.280 Base-Backbone interact. energy: -2.520 local terms energy: -837.271163 where: bonds (distance) C4'-P energy: -145.084 bonds (distance) P-C4' energy: -149.681 flat angles C4'-P-C4' energy: -167.673 flat angles P-C4'-P energy: -113.207 tors. eta vs tors. theta energy: -261.627 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2758.345558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.345558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.340557 (E_RNA) where: Base-Base interactions energy: -1921.498 where: short stacking energy: -832.231 Base-Backbone interact. energy: -1.159 local terms energy: -844.684043 where: bonds (distance) C4'-P energy: -148.948 bonds (distance) P-C4' energy: -138.928 flat angles C4'-P-C4' energy: -172.126 flat angles P-C4'-P energy: -124.754 tors. eta vs tors. theta energy: -259.928 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2663.365098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.365098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.131418 (E_RNA) where: Base-Base interactions energy: -1877.336 where: short stacking energy: -773.124 Base-Backbone interact. energy: -4.994 local terms energy: -784.800906 where: bonds (distance) C4'-P energy: -132.903 bonds (distance) P-C4' energy: -124.992 flat angles C4'-P-C4' energy: -169.536 flat angles P-C4'-P energy: -106.525 tors. eta vs tors. theta energy: -250.846 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2568.149305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.818762 (E_RNA) where: Base-Base interactions energy: -1801.384 where: short stacking energy: -756.432 Base-Backbone interact. energy: -1.152 local terms energy: -771.282381 where: bonds (distance) C4'-P energy: -134.961 bonds (distance) P-C4' energy: -148.937 flat angles C4'-P-C4' energy: -159.333 flat angles P-C4'-P energy: -96.691 tors. eta vs tors. theta energy: -231.360 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2445.224341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.224341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.424428 (E_RNA) where: Base-Base interactions energy: -1746.959 where: short stacking energy: -734.284 Base-Backbone interact. energy: 1.720 local terms energy: -702.185552 where: bonds (distance) C4'-P energy: -113.939 bonds (distance) P-C4' energy: -111.980 flat angles C4'-P-C4' energy: -150.467 flat angles P-C4'-P energy: -110.780 tors. eta vs tors. theta energy: -215.019 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2420.339526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.339526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.295013 (E_RNA) where: Base-Base interactions energy: -1694.752 where: short stacking energy: -710.094 Base-Backbone interact. energy: -1.774 local terms energy: -725.768880 where: bonds (distance) C4'-P energy: -111.319 bonds (distance) P-C4' energy: -133.314 flat angles C4'-P-C4' energy: -153.762 flat angles P-C4'-P energy: -109.106 tors. eta vs tors. theta energy: -218.267 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2305.464626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.464626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.392532 (E_RNA) where: Base-Base interactions energy: -1629.773 where: short stacking energy: -671.357 Base-Backbone interact. energy: -2.232 local terms energy: -681.386926 where: bonds (distance) C4'-P energy: -116.771 bonds (distance) P-C4' energy: -131.645 flat angles C4'-P-C4' energy: -132.302 flat angles P-C4'-P energy: -87.246 tors. eta vs tors. theta energy: -213.422 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2221.913287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.913287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.838190 (E_RNA) where: Base-Base interactions energy: -1588.368 where: short stacking energy: -651.090 Base-Backbone interact. energy: -2.035 local terms energy: -637.435231 where: bonds (distance) C4'-P energy: -124.194 bonds (distance) P-C4' energy: -99.968 flat angles C4'-P-C4' energy: -151.635 flat angles P-C4'-P energy: -64.238 tors. eta vs tors. theta energy: -197.401 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -2068.383756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.383756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.109638 (E_RNA) where: Base-Base interactions energy: -1493.240 where: short stacking energy: -611.958 Base-Backbone interact. energy: -4.537 local terms energy: -579.333251 where: bonds (distance) C4'-P energy: -116.009 bonds (distance) P-C4' energy: -90.438 flat angles C4'-P-C4' energy: -125.784 flat angles P-C4'-P energy: -74.068 tors. eta vs tors. theta energy: -173.034 Dist. restrs. and SS energy: 8.726 (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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2859.213293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.213293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.817163 (E_RNA) where: Base-Base interactions energy: -1983.114 where: short stacking energy: -861.492 Base-Backbone interact. energy: -4.156 local terms energy: -878.547591 where: bonds (distance) C4'-P energy: -147.846 bonds (distance) P-C4' energy: -157.045 flat angles C4'-P-C4' energy: -180.713 flat angles P-C4'-P energy: -123.983 tors. eta vs tors. theta energy: -268.961 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2783.845961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.845961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.617726 (E_RNA) where: Base-Base interactions energy: -1962.571 where: short stacking energy: -845.230 Base-Backbone interact. energy: -2.529 local terms energy: -824.517190 where: bonds (distance) C4'-P energy: -138.317 bonds (distance) P-C4' energy: -135.570 flat angles C4'-P-C4' energy: -169.649 flat angles P-C4'-P energy: -117.106 tors. eta vs tors. theta energy: -263.875 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2740.122003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.122003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.201408 (E_RNA) where: Base-Base interactions energy: -1962.545 where: short stacking energy: -836.984 Base-Backbone interact. energy: -0.778 local terms energy: -781.878260 where: bonds (distance) C4'-P energy: -126.970 bonds (distance) P-C4' energy: -120.289 flat angles C4'-P-C4' energy: -165.704 flat angles P-C4'-P energy: -109.451 tors. eta vs tors. theta energy: -259.464 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2651.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.275125 (E_RNA) where: Base-Base interactions energy: -1876.548 where: short stacking energy: -799.392 Base-Backbone interact. energy: -2.304 local terms energy: -777.423924 where: bonds (distance) C4'-P energy: -132.403 bonds (distance) P-C4' energy: -137.989 flat angles C4'-P-C4' energy: -157.836 flat angles P-C4'-P energy: -106.060 tors. eta vs tors. theta energy: -243.135 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2578.758636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.758636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.691620 (E_RNA) where: Base-Base interactions energy: -1841.132 where: short stacking energy: -781.068 Base-Backbone interact. energy: -1.292 local terms energy: -742.267995 where: bonds (distance) C4'-P energy: -126.592 bonds (distance) P-C4' energy: -130.571 flat angles C4'-P-C4' energy: -155.880 flat angles P-C4'-P energy: -98.232 tors. eta vs tors. theta energy: -230.993 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2468.301329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.301329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.838312 (E_RNA) where: Base-Base interactions energy: -1764.038 where: short stacking energy: -724.467 Base-Backbone interact. energy: 1.887 local terms energy: -710.687169 where: bonds (distance) C4'-P energy: -120.089 bonds (distance) P-C4' energy: -121.765 flat angles C4'-P-C4' energy: -143.892 flat angles P-C4'-P energy: -103.694 tors. eta vs tors. theta energy: -221.248 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2355.426501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.426501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.870637 (E_RNA) where: Base-Base interactions energy: -1675.823 where: short stacking energy: -726.399 Base-Backbone interact. energy: 5.321 local terms energy: -687.368584 where: bonds (distance) C4'-P energy: -120.309 bonds (distance) P-C4' energy: -127.055 flat angles C4'-P-C4' energy: -143.220 flat angles P-C4'-P energy: -83.904 tors. eta vs tors. theta energy: -212.880 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2343.698076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.698076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.717983 (E_RNA) where: Base-Base interactions energy: -1636.220 where: short stacking energy: -668.029 Base-Backbone interact. energy: 2.560 local terms energy: -713.058319 where: bonds (distance) C4'-P energy: -110.585 bonds (distance) P-C4' energy: -146.061 flat angles C4'-P-C4' energy: -161.759 flat angles P-C4'-P energy: -93.113 tors. eta vs tors. theta energy: -201.540 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -2289.177859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.177859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.668787 (E_RNA) where: Base-Base interactions energy: -1626.227 where: short stacking energy: -666.813 Base-Backbone interact. energy: -0.292 local terms energy: -668.149109 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -117.055 flat angles C4'-P-C4' energy: -134.848 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -209.276 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: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -2088.009695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.009695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.638410 (E_RNA) where: Base-Base interactions energy: -1503.766 where: short stacking energy: -602.512 Base-Backbone interact. energy: 0.516 local terms energy: -594.387910 where: bonds (distance) C4'-P energy: -107.757 bonds (distance) P-C4' energy: -113.605 flat angles C4'-P-C4' energy: -122.562 flat angles P-C4'-P energy: -88.691 tors. eta vs tors. theta energy: -161.773 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2874.293435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.293435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.153240 (E_RNA) where: Base-Base interactions energy: -2008.278 where: short stacking energy: -871.466 Base-Backbone interact. energy: -2.398 local terms energy: -870.477121 where: bonds (distance) C4'-P energy: -149.106 bonds (distance) P-C4' energy: -132.076 flat angles C4'-P-C4' energy: -180.997 flat angles P-C4'-P energy: -130.940 tors. eta vs tors. theta energy: -277.358 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: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2812.763336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.763336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.978282 (E_RNA) where: Base-Base interactions energy: -1959.760 where: short stacking energy: -848.969 Base-Backbone interact. energy: -0.097 local terms energy: -858.121483 where: bonds (distance) C4'-P energy: -153.183 bonds (distance) P-C4' energy: -149.085 flat angles C4'-P-C4' energy: -177.291 flat angles P-C4'-P energy: -115.880 tors. eta vs tors. theta energy: -262.682 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2744.801374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.801374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.541540 (E_RNA) where: Base-Base interactions energy: -1930.296 where: short stacking energy: -842.567 Base-Backbone interact. energy: -1.665 local terms energy: -820.580471 where: bonds (distance) C4'-P energy: -143.010 bonds (distance) P-C4' energy: -142.913 flat angles C4'-P-C4' energy: -170.069 flat angles P-C4'-P energy: -113.095 tors. eta vs tors. theta energy: -251.494 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2666.791255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.791255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.357051 (E_RNA) where: Base-Base interactions energy: -1899.108 where: short stacking energy: -801.388 Base-Backbone interact. energy: -1.974 local terms energy: -770.275630 where: bonds (distance) C4'-P energy: -133.188 bonds (distance) P-C4' energy: -120.271 flat angles C4'-P-C4' energy: -158.402 flat angles P-C4'-P energy: -114.136 tors. eta vs tors. theta energy: -244.280 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2564.413057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.413057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.233192 (E_RNA) where: Base-Base interactions energy: -1859.562 where: short stacking energy: -778.914 Base-Backbone interact. energy: -2.267 local terms energy: -707.404162 where: bonds (distance) C4'-P energy: -107.304 bonds (distance) P-C4' energy: -118.138 flat angles C4'-P-C4' energy: -152.470 flat angles P-C4'-P energy: -102.290 tors. eta vs tors. theta energy: -227.202 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2440.822996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.822996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.419753 (E_RNA) where: Base-Base interactions energy: -1701.896 where: short stacking energy: -703.996 Base-Backbone interact. energy: -2.133 local terms energy: -741.391089 where: bonds (distance) C4'-P energy: -130.368 bonds (distance) P-C4' energy: -138.863 flat angles C4'-P-C4' energy: -162.141 flat angles P-C4'-P energy: -94.244 tors. eta vs tors. theta energy: -215.775 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2387.109705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.109705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.964919 (E_RNA) where: Base-Base interactions energy: -1673.694 where: short stacking energy: -703.590 Base-Backbone interact. energy: 0.235 local terms energy: -718.505411 where: bonds (distance) C4'-P energy: -123.725 bonds (distance) P-C4' energy: -138.002 flat angles C4'-P-C4' energy: -155.180 flat angles P-C4'-P energy: -98.307 tors. eta vs tors. theta energy: -203.292 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2335.744233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.744233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.551624 (E_RNA) where: Base-Base interactions energy: -1654.858 where: short stacking energy: -690.149 Base-Backbone interact. energy: -0.529 local terms energy: -683.164003 where: bonds (distance) C4'-P energy: -124.553 bonds (distance) P-C4' energy: -107.628 flat angles C4'-P-C4' energy: -155.248 flat angles P-C4'-P energy: -93.300 tors. eta vs tors. theta energy: -202.435 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -2237.470798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.470798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.063856 (E_RNA) where: Base-Base interactions energy: -1568.653 where: short stacking energy: -658.924 Base-Backbone interact. energy: -2.830 local terms energy: -670.580154 where: bonds (distance) C4'-P energy: -112.306 bonds (distance) P-C4' energy: -118.652 flat angles C4'-P-C4' energy: -142.674 flat angles P-C4'-P energy: -95.380 tors. eta vs tors. theta energy: -201.569 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -2074.520595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.520595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.535425 (E_RNA) where: Base-Base interactions energy: -1472.104 where: short stacking energy: -606.887 Base-Backbone interact. energy: -0.836 local terms energy: -606.595276 where: bonds (distance) C4'-P energy: -100.667 bonds (distance) P-C4' energy: -131.187 flat angles C4'-P-C4' energy: -127.233 flat angles P-C4'-P energy: -80.329 tors. eta vs tors. theta energy: -167.180 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2880.410081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.410081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.162495 (E_RNA) where: Base-Base interactions energy: -2017.943 where: short stacking energy: -865.972 Base-Backbone interact. energy: -0.752 local terms energy: -868.467584 where: bonds (distance) C4'-P energy: -161.931 bonds (distance) P-C4' energy: -146.808 flat angles C4'-P-C4' energy: -180.281 flat angles P-C4'-P energy: -110.467 tors. eta vs tors. theta energy: -268.980 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2815.773488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.773488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.770249 (E_RNA) where: Base-Base interactions energy: -1967.412 where: short stacking energy: -856.685 Base-Backbone interact. energy: -2.654 local terms energy: -850.704345 where: bonds (distance) C4'-P energy: -152.738 bonds (distance) P-C4' energy: -144.409 flat angles C4'-P-C4' energy: -170.729 flat angles P-C4'-P energy: -116.821 tors. eta vs tors. theta energy: -266.008 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2769.245212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.245212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.825199 (E_RNA) where: Base-Base interactions energy: -1972.300 where: short stacking energy: -828.950 Base-Backbone interact. energy: -2.456 local terms energy: -802.068531 where: bonds (distance) C4'-P energy: -132.039 bonds (distance) P-C4' energy: -144.656 flat angles C4'-P-C4' energy: -165.140 flat angles P-C4'-P energy: -100.383 tors. eta vs tors. theta energy: -259.851 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2657.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.469677 (E_RNA) where: Base-Base interactions energy: -1877.655 where: short stacking energy: -821.888 Base-Backbone interact. energy: -3.422 local terms energy: -779.392201 where: bonds (distance) C4'-P energy: -135.998 bonds (distance) P-C4' energy: -132.750 flat angles C4'-P-C4' energy: -162.912 flat angles P-C4'-P energy: -108.356 tors. eta vs tors. theta energy: -239.375 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2604.886887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.886887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.526932 (E_RNA) where: Base-Base interactions energy: -1853.508 where: short stacking energy: -796.727 Base-Backbone interact. energy: -2.235 local terms energy: -756.783322 where: bonds (distance) C4'-P energy: -121.120 bonds (distance) P-C4' energy: -130.454 flat angles C4'-P-C4' energy: -166.201 flat angles P-C4'-P energy: -102.311 tors. eta vs tors. theta energy: -236.698 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2480.748675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.748675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.889147 (E_RNA) where: Base-Base interactions energy: -1739.105 where: short stacking energy: -758.065 Base-Backbone interact. energy: -2.021 local terms energy: -743.762927 where: bonds (distance) C4'-P energy: -123.971 bonds (distance) P-C4' energy: -106.822 flat angles C4'-P-C4' energy: -166.318 flat angles P-C4'-P energy: -113.020 tors. eta vs tors. theta energy: -233.632 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2405.872877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.023356 (E_RNA) where: Base-Base interactions energy: -1674.321 where: short stacking energy: -697.990 Base-Backbone interact. energy: -1.404 local terms energy: -733.298263 where: bonds (distance) C4'-P energy: -128.308 bonds (distance) P-C4' energy: -135.211 flat angles C4'-P-C4' energy: -163.934 flat angles P-C4'-P energy: -97.891 tors. eta vs tors. theta energy: -207.955 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2308.256785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.256785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.699561 (E_RNA) where: Base-Base interactions energy: -1645.799 where: short stacking energy: -663.713 Base-Backbone interact. energy: -2.584 local terms energy: -665.316655 where: bonds (distance) C4'-P energy: -112.687 bonds (distance) P-C4' energy: -124.864 flat angles C4'-P-C4' energy: -139.390 flat angles P-C4'-P energy: -100.571 tors. eta vs tors. theta energy: -187.805 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -2237.365958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.365958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.958673 (E_RNA) where: Base-Base interactions energy: -1613.996 where: short stacking energy: -673.552 Base-Backbone interact. energy: 3.563 local terms energy: -629.525686 where: bonds (distance) C4'-P energy: -103.659 bonds (distance) P-C4' energy: -114.421 flat angles C4'-P-C4' energy: -120.306 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -198.297 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -2006.820505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.820505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.361196 (E_RNA) where: Base-Base interactions energy: -1428.371 where: short stacking energy: -562.598 Base-Backbone interact. energy: -1.248 local terms energy: -581.742004 where: bonds (distance) C4'-P energy: -110.394 bonds (distance) P-C4' energy: -112.152 flat angles C4'-P-C4' energy: -126.674 flat angles P-C4'-P energy: -79.521 tors. eta vs tors. theta energy: -153.001 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2877.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.693289 (E_RNA) where: Base-Base interactions energy: -2008.215 where: short stacking energy: -861.533 Base-Backbone interact. energy: -2.737 local terms energy: -872.740907 where: bonds (distance) C4'-P energy: -160.234 bonds (distance) P-C4' energy: -159.703 flat angles C4'-P-C4' energy: -174.949 flat angles P-C4'-P energy: -111.145 tors. eta vs tors. theta energy: -266.708 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2788.666698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.666698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.681667 (E_RNA) where: Base-Base interactions energy: -1975.991 where: short stacking energy: -843.733 Base-Backbone interact. energy: -0.585 local terms energy: -819.105334 where: bonds (distance) C4'-P energy: -156.541 bonds (distance) P-C4' energy: -135.290 flat angles C4'-P-C4' energy: -165.246 flat angles P-C4'-P energy: -107.860 tors. eta vs tors. theta energy: -254.168 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2771.472200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.472200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.790489 (E_RNA) where: Base-Base interactions energy: -1953.422 where: short stacking energy: -858.292 Base-Backbone interact. energy: -0.977 local terms energy: -822.391320 where: bonds (distance) C4'-P energy: -140.574 bonds (distance) P-C4' energy: -138.000 flat angles C4'-P-C4' energy: -161.780 flat angles P-C4'-P energy: -121.214 tors. eta vs tors. theta energy: -260.823 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2635.234805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.234805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.577716 (E_RNA) where: Base-Base interactions energy: -1884.301 where: short stacking energy: -801.326 Base-Backbone interact. energy: -2.689 local terms energy: -752.587703 where: bonds (distance) C4'-P energy: -116.255 bonds (distance) P-C4' energy: -138.723 flat angles C4'-P-C4' energy: -162.222 flat angles P-C4'-P energy: -98.185 tors. eta vs tors. theta energy: -237.203 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2566.739000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.739000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.929143 (E_RNA) where: Base-Base interactions energy: -1796.914 where: short stacking energy: -782.410 Base-Backbone interact. energy: -1.629 local terms energy: -771.385800 where: bonds (distance) C4'-P energy: -128.480 bonds (distance) P-C4' energy: -145.072 flat angles C4'-P-C4' energy: -159.087 flat angles P-C4'-P energy: -97.865 tors. eta vs tors. theta energy: -240.882 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2451.531630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.531630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.972175 (E_RNA) where: Base-Base interactions energy: -1729.584 where: short stacking energy: -720.232 Base-Backbone interact. energy: -1.867 local terms energy: -721.521286 where: bonds (distance) C4'-P energy: -136.886 bonds (distance) P-C4' energy: -120.777 flat angles C4'-P-C4' energy: -142.464 flat angles P-C4'-P energy: -105.192 tors. eta vs tors. theta energy: -216.203 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2357.755565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.755565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.775033 (E_RNA) where: Base-Base interactions energy: -1692.003 where: short stacking energy: -719.457 Base-Backbone interact. energy: -1.749 local terms energy: -667.022811 where: bonds (distance) C4'-P energy: -94.834 bonds (distance) P-C4' energy: -120.755 flat angles C4'-P-C4' energy: -155.885 flat angles P-C4'-P energy: -93.161 tors. eta vs tors. theta energy: -202.388 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2323.396626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.396626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.396746 (E_RNA) where: Base-Base interactions energy: -1627.297 where: short stacking energy: -677.630 Base-Backbone interact. energy: -0.503 local terms energy: -699.596404 where: bonds (distance) C4'-P energy: -130.641 bonds (distance) P-C4' energy: -125.320 flat angles C4'-P-C4' energy: -148.616 flat angles P-C4'-P energy: -85.913 tors. eta vs tors. theta energy: -209.107 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2211.364633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.364633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.190459 (E_RNA) where: Base-Base interactions energy: -1590.408 where: short stacking energy: -646.634 Base-Backbone interact. energy: -2.585 local terms energy: -622.197477 where: bonds (distance) C4'-P energy: -105.989 bonds (distance) P-C4' energy: -111.665 flat angles C4'-P-C4' energy: -135.774 flat angles P-C4'-P energy: -82.472 tors. eta vs tors. theta energy: -186.298 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -2016.479705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.479705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.173319 (E_RNA) where: Base-Base interactions energy: -1434.338 where: short stacking energy: -587.270 Base-Backbone interact. energy: -0.800 local terms energy: -589.035390 where: bonds (distance) C4'-P energy: -105.982 bonds (distance) P-C4' energy: -114.173 flat angles C4'-P-C4' energy: -145.713 flat angles P-C4'-P energy: -69.737 tors. eta vs tors. theta energy: -153.430 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2885.511042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.511042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.324372 (E_RNA) where: Base-Base interactions energy: -2037.631 where: short stacking energy: -872.424 Base-Backbone interact. energy: -1.027 local terms energy: -852.666234 where: bonds (distance) C4'-P energy: -134.536 bonds (distance) P-C4' energy: -153.782 flat angles C4'-P-C4' energy: -180.191 flat angles P-C4'-P energy: -113.791 tors. eta vs tors. theta energy: -270.366 Dist. restrs. and SS energy: 5.813 (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: 162 Temperature: 0.950000 Total energy: -2803.837602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.837602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.427429 (E_RNA) where: Base-Base interactions energy: -1972.006 where: short stacking energy: -850.407 Base-Backbone interact. energy: -3.431 local terms energy: -834.990268 where: bonds (distance) C4'-P energy: -141.965 bonds (distance) P-C4' energy: -153.032 flat angles C4'-P-C4' energy: -170.271 flat angles P-C4'-P energy: -111.904 tors. eta vs tors. theta energy: -257.819 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2747.158270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.158270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.350125 (E_RNA) where: Base-Base interactions energy: -1949.867 where: short stacking energy: -817.975 Base-Backbone interact. energy: -2.547 local terms energy: -799.935490 where: bonds (distance) C4'-P energy: -132.979 bonds (distance) P-C4' energy: -148.925 flat angles C4'-P-C4' energy: -169.111 flat angles P-C4'-P energy: -107.917 tors. eta vs tors. theta energy: -241.003 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2630.268280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.268280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.321975 (E_RNA) where: Base-Base interactions energy: -1879.203 where: short stacking energy: -772.157 Base-Backbone interact. energy: -2.196 local terms energy: -751.922568 where: bonds (distance) C4'-P energy: -115.711 bonds (distance) P-C4' energy: -143.766 flat angles C4'-P-C4' energy: -146.758 flat angles P-C4'-P energy: -107.285 tors. eta vs tors. theta energy: -238.403 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2587.556646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.556646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.794648 (E_RNA) where: Base-Base interactions energy: -1833.694 where: short stacking energy: -783.659 Base-Backbone interact. energy: -1.416 local terms energy: -759.684237 where: bonds (distance) C4'-P energy: -129.057 bonds (distance) P-C4' energy: -143.506 flat angles C4'-P-C4' energy: -153.746 flat angles P-C4'-P energy: -101.098 tors. eta vs tors. theta energy: -232.277 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2461.637642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.637642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.417290 (E_RNA) where: Base-Base interactions energy: -1734.344 where: short stacking energy: -715.140 Base-Backbone interact. energy: 2.045 local terms energy: -734.118529 where: bonds (distance) C4'-P energy: -130.681 bonds (distance) P-C4' energy: -131.739 flat angles C4'-P-C4' energy: -164.943 flat angles P-C4'-P energy: -97.414 tors. eta vs tors. theta energy: -209.342 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2467.527560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.527560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.749923 (E_RNA) where: Base-Base interactions energy: -1730.621 where: short stacking energy: -734.193 Base-Backbone interact. energy: -0.798 local terms energy: -739.331021 where: bonds (distance) C4'-P energy: -129.469 bonds (distance) P-C4' energy: -121.198 flat angles C4'-P-C4' energy: -162.830 flat angles P-C4'-P energy: -101.588 tors. eta vs tors. theta energy: -224.247 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2313.897622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.897622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.437076 (E_RNA) where: Base-Base interactions energy: -1641.357 where: short stacking energy: -653.824 Base-Backbone interact. energy: -0.977 local terms energy: -673.103522 where: bonds (distance) C4'-P energy: -126.010 bonds (distance) P-C4' energy: -103.699 flat angles C4'-P-C4' energy: -151.408 flat angles P-C4'-P energy: -100.147 tors. eta vs tors. theta energy: -191.839 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2224.298236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.298236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.830649 (E_RNA) where: Base-Base interactions energy: -1583.039 where: short stacking energy: -665.524 Base-Backbone interact. energy: -0.289 local terms energy: -646.501941 where: bonds (distance) C4'-P energy: -113.481 bonds (distance) P-C4' energy: -104.139 flat angles C4'-P-C4' energy: -139.154 flat angles P-C4'-P energy: -90.461 tors. eta vs tors. theta energy: -199.267 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -2095.013338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.013338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.757479 (E_RNA) where: Base-Base interactions energy: -1485.219 where: short stacking energy: -634.759 Base-Backbone interact. energy: 8.057 local terms energy: -622.595320 where: bonds (distance) C4'-P energy: -123.982 bonds (distance) P-C4' energy: -122.963 flat angles C4'-P-C4' energy: -123.466 flat angles P-C4'-P energy: -73.370 tors. eta vs tors. theta energy: -178.814 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2883.062713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.062713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.424545 (E_RNA) where: Base-Base interactions energy: -2033.614 where: short stacking energy: -886.309 Base-Backbone interact. energy: -1.884 local terms energy: -852.926797 where: bonds (distance) C4'-P energy: -153.206 bonds (distance) P-C4' energy: -153.452 flat angles C4'-P-C4' energy: -173.760 flat angles P-C4'-P energy: -104.598 tors. eta vs tors. theta energy: -267.911 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2819.026996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.026996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.621617 (E_RNA) where: Base-Base interactions energy: -1985.957 where: short stacking energy: -873.499 Base-Backbone interact. energy: -2.893 local terms energy: -836.771485 where: bonds (distance) C4'-P energy: -145.344 bonds (distance) P-C4' energy: -130.834 flat angles C4'-P-C4' energy: -176.887 flat angles P-C4'-P energy: -123.868 tors. eta vs tors. theta energy: -259.837 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2749.685386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.685386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.853559 (E_RNA) where: Base-Base interactions energy: -1983.124 where: short stacking energy: -847.370 Base-Backbone interact. energy: -1.756 local terms energy: -770.973852 where: bonds (distance) C4'-P energy: -131.281 bonds (distance) P-C4' energy: -135.256 flat angles C4'-P-C4' energy: -154.240 flat angles P-C4'-P energy: -95.586 tors. eta vs tors. theta energy: -254.611 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2628.880940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.880940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.812829 (E_RNA) where: Base-Base interactions energy: -1866.231 where: short stacking energy: -798.774 Base-Backbone interact. energy: -1.110 local terms energy: -767.471811 where: bonds (distance) C4'-P energy: -126.751 bonds (distance) P-C4' energy: -112.199 flat angles C4'-P-C4' energy: -169.970 flat angles P-C4'-P energy: -111.348 tors. eta vs tors. theta energy: -247.204 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2618.242455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.242455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.158087 (E_RNA) where: Base-Base interactions energy: -1873.933 where: short stacking energy: -781.109 Base-Backbone interact. energy: -1.990 local terms energy: -745.234868 where: bonds (distance) C4'-P energy: -132.369 bonds (distance) P-C4' energy: -132.751 flat angles C4'-P-C4' energy: -150.461 flat angles P-C4'-P energy: -98.637 tors. eta vs tors. theta energy: -231.017 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2481.481870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.481870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.445165 (E_RNA) where: Base-Base interactions energy: -1725.922 where: short stacking energy: -769.586 Base-Backbone interact. energy: -2.002 local terms energy: -756.521120 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -126.284 flat angles C4'-P-C4' energy: -161.888 flat angles P-C4'-P energy: -119.696 tors. eta vs tors. theta energy: -230.120 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2341.174101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.174101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.172811 (E_RNA) where: Base-Base interactions energy: -1649.248 where: short stacking energy: -691.595 Base-Backbone interact. energy: -1.769 local terms energy: -694.155197 where: bonds (distance) C4'-P energy: -120.485 bonds (distance) P-C4' energy: -138.337 flat angles C4'-P-C4' energy: -135.168 flat angles P-C4'-P energy: -87.402 tors. eta vs tors. theta energy: -212.764 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2316.240832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.240832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.047620 (E_RNA) where: Base-Base interactions energy: -1648.361 where: short stacking energy: -692.792 Base-Backbone interact. energy: -1.479 local terms energy: -670.207891 where: bonds (distance) C4'-P energy: -104.668 bonds (distance) P-C4' energy: -118.062 flat angles C4'-P-C4' energy: -150.955 flat angles P-C4'-P energy: -91.049 tors. eta vs tors. theta energy: -205.473 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2251.412569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.412569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.154062 (E_RNA) where: Base-Base interactions energy: -1594.815 where: short stacking energy: -661.345 Base-Backbone interact. energy: -2.064 local terms energy: -660.275476 where: bonds (distance) C4'-P energy: -125.283 bonds (distance) P-C4' energy: -122.805 flat angles C4'-P-C4' energy: -122.533 flat angles P-C4'-P energy: -92.376 tors. eta vs tors. theta energy: -197.278 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -2048.516253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.516253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.579684 (E_RNA) where: Base-Base interactions energy: -1466.788 where: short stacking energy: -599.955 Base-Backbone interact. energy: -0.899 local terms energy: -585.892923 where: bonds (distance) C4'-P energy: -86.672 bonds (distance) P-C4' energy: -132.444 flat angles C4'-P-C4' energy: -128.378 flat angles P-C4'-P energy: -73.041 tors. eta vs tors. theta energy: -165.358 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2875.025136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.025136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.778824 (E_RNA) where: Base-Base interactions energy: -2025.295 where: short stacking energy: -887.339 Base-Backbone interact. energy: -2.442 local terms energy: -853.042038 where: bonds (distance) C4'-P energy: -126.580 bonds (distance) P-C4' energy: -155.479 flat angles C4'-P-C4' energy: -173.873 flat angles P-C4'-P energy: -131.786 tors. eta vs tors. theta energy: -265.325 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2828.093942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.093942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.908781 (E_RNA) where: Base-Base interactions energy: -1992.428 where: short stacking energy: -871.077 Base-Backbone interact. energy: -1.753 local terms energy: -838.727825 where: bonds (distance) C4'-P energy: -125.983 bonds (distance) P-C4' energy: -154.760 flat angles C4'-P-C4' energy: -177.513 flat angles P-C4'-P energy: -117.204 tors. eta vs tors. theta energy: -263.268 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2728.934688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.934688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.761338 (E_RNA) where: Base-Base interactions energy: -1919.528 where: short stacking energy: -862.537 Base-Backbone interact. energy: -1.818 local terms energy: -814.415129 where: bonds (distance) C4'-P energy: -131.999 bonds (distance) P-C4' energy: -144.192 flat angles C4'-P-C4' energy: -175.604 flat angles P-C4'-P energy: -112.168 tors. eta vs tors. theta energy: -250.451 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2618.046318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.046318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.881775 (E_RNA) where: Base-Base interactions energy: -1852.160 where: short stacking energy: -769.192 Base-Backbone interact. energy: -0.515 local terms energy: -778.206125 where: bonds (distance) C4'-P energy: -133.463 bonds (distance) P-C4' energy: -125.207 flat angles C4'-P-C4' energy: -159.549 flat angles P-C4'-P energy: -118.177 tors. eta vs tors. theta energy: -241.811 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2602.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.794218 (E_RNA) where: Base-Base interactions energy: -1840.543 where: short stacking energy: -759.035 Base-Backbone interact. energy: -0.755 local terms energy: -766.496011 where: bonds (distance) C4'-P energy: -138.062 bonds (distance) P-C4' energy: -147.332 flat angles C4'-P-C4' energy: -143.403 flat angles P-C4'-P energy: -100.975 tors. eta vs tors. theta energy: -236.723 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2492.154651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.154651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.848781 (E_RNA) where: Base-Base interactions energy: -1751.560 where: short stacking energy: -743.377 Base-Backbone interact. energy: -2.317 local terms energy: -744.972524 where: bonds (distance) C4'-P energy: -129.850 bonds (distance) P-C4' energy: -126.726 flat angles C4'-P-C4' energy: -162.529 flat angles P-C4'-P energy: -107.242 tors. eta vs tors. theta energy: -218.625 Dist. restrs. and SS energy: 6.694 (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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2362.337059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.337059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.418133 (E_RNA) where: Base-Base interactions energy: -1645.079 where: short stacking energy: -682.131 Base-Backbone interact. energy: 0.079 local terms energy: -720.418246 where: bonds (distance) C4'-P energy: -121.983 bonds (distance) P-C4' energy: -129.889 flat angles C4'-P-C4' energy: -157.289 flat angles P-C4'-P energy: -97.423 tors. eta vs tors. theta energy: -213.835 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2279.685229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.685229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.852216 (E_RNA) where: Base-Base interactions energy: -1633.122 where: short stacking energy: -675.950 Base-Backbone interact. energy: -3.123 local terms energy: -646.606719 where: bonds (distance) C4'-P energy: -103.053 bonds (distance) P-C4' energy: -125.791 flat angles C4'-P-C4' energy: -139.052 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -208.676 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2244.062973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.062973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.190674 (E_RNA) where: Base-Base interactions energy: -1602.206 where: short stacking energy: -651.870 Base-Backbone interact. energy: -2.731 local terms energy: -643.253437 where: bonds (distance) C4'-P energy: -113.240 bonds (distance) P-C4' energy: -111.312 flat angles C4'-P-C4' energy: -140.055 flat angles P-C4'-P energy: -74.403 tors. eta vs tors. theta energy: -204.244 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1986.178137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.178137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.173346 (E_RNA) where: Base-Base interactions energy: -1434.614 where: short stacking energy: -579.307 Base-Backbone interact. energy: 3.239 local terms energy: -569.798530 where: bonds (distance) C4'-P energy: -105.865 bonds (distance) P-C4' energy: -108.706 flat angles C4'-P-C4' energy: -119.882 flat angles P-C4'-P energy: -80.009 tors. eta vs tors. theta energy: -155.335 Dist. restrs. and SS energy: 14.995 (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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2855.580227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.580227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.568773 (E_RNA) where: Base-Base interactions energy: -1993.594 where: short stacking energy: -856.574 Base-Backbone interact. energy: -1.888 local terms energy: -866.086868 where: bonds (distance) C4'-P energy: -137.044 bonds (distance) P-C4' energy: -151.206 flat angles C4'-P-C4' energy: -183.686 flat angles P-C4'-P energy: -125.812 tors. eta vs tors. theta energy: -268.339 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2820.134527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.134527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.253676 (E_RNA) where: Base-Base interactions energy: -1989.631 where: short stacking energy: -846.846 Base-Backbone interact. energy: -2.328 local terms energy: -833.294099 where: bonds (distance) C4'-P energy: -142.859 bonds (distance) P-C4' energy: -153.141 flat angles C4'-P-C4' energy: -167.063 flat angles P-C4'-P energy: -109.657 tors. eta vs tors. theta energy: -260.573 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2704.375790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.375790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.778428 (E_RNA) where: Base-Base interactions energy: -1889.971 where: short stacking energy: -812.385 Base-Backbone interact. energy: 0.522 local terms energy: -819.329760 where: bonds (distance) C4'-P energy: -152.667 bonds (distance) P-C4' energy: -134.546 flat angles C4'-P-C4' energy: -171.028 flat angles P-C4'-P energy: -108.960 tors. eta vs tors. theta energy: -252.129 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2692.570794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.570794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.570415 (E_RNA) where: Base-Base interactions energy: -1892.551 where: short stacking energy: -812.349 Base-Backbone interact. energy: -3.637 local terms energy: -801.382273 where: bonds (distance) C4'-P energy: -146.960 bonds (distance) P-C4' energy: -128.453 flat angles C4'-P-C4' energy: -166.500 flat angles P-C4'-P energy: -117.786 tors. eta vs tors. theta energy: -241.683 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: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2527.290895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.290895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.742958 (E_RNA) where: Base-Base interactions energy: -1785.360 where: short stacking energy: -763.665 Base-Backbone interact. energy: -2.559 local terms energy: -745.823399 where: bonds (distance) C4'-P energy: -124.217 bonds (distance) P-C4' energy: -127.597 flat angles C4'-P-C4' energy: -154.981 flat angles P-C4'-P energy: -108.947 tors. eta vs tors. theta energy: -230.082 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2505.418415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.418415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.380756 (E_RNA) where: Base-Base interactions energy: -1774.954 where: short stacking energy: -760.295 Base-Backbone interact. energy: 0.352 local terms energy: -734.778732 where: bonds (distance) C4'-P energy: -124.434 bonds (distance) P-C4' energy: -116.223 flat angles C4'-P-C4' energy: -152.565 flat angles P-C4'-P energy: -105.588 tors. eta vs tors. theta energy: -235.969 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2335.611727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.611727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.454879 (E_RNA) where: Base-Base interactions energy: -1658.447 where: short stacking energy: -716.497 Base-Backbone interact. energy: 1.782 local terms energy: -683.790260 where: bonds (distance) C4'-P energy: -110.423 bonds (distance) P-C4' energy: -124.648 flat angles C4'-P-C4' energy: -151.903 flat angles P-C4'-P energy: -85.148 tors. eta vs tors. theta energy: -211.667 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2314.076648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.076648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.260924 (E_RNA) where: Base-Base interactions energy: -1642.310 where: short stacking energy: -695.819 Base-Backbone interact. energy: 0.575 local terms energy: -675.525737 where: bonds (distance) C4'-P energy: -109.107 bonds (distance) P-C4' energy: -122.794 flat angles C4'-P-C4' energy: -141.915 flat angles P-C4'-P energy: -109.935 tors. eta vs tors. theta energy: -191.775 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2283.418128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.418128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.228756 (E_RNA) where: Base-Base interactions energy: -1623.826 where: short stacking energy: -671.678 Base-Backbone interact. energy: -1.758 local terms energy: -660.645503 where: bonds (distance) C4'-P energy: -104.452 bonds (distance) P-C4' energy: -114.224 flat angles C4'-P-C4' energy: -155.200 flat angles P-C4'-P energy: -82.128 tors. eta vs tors. theta energy: -204.641 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -2161.829476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.829476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.555665 (E_RNA) where: Base-Base interactions energy: -1528.860 where: short stacking energy: -636.044 Base-Backbone interact. energy: 0.975 local terms energy: -636.670705 where: bonds (distance) C4'-P energy: -114.620 bonds (distance) P-C4' energy: -107.412 flat angles C4'-P-C4' energy: -138.194 flat angles P-C4'-P energy: -90.939 tors. eta vs tors. theta energy: -185.506 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: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2858.639353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.639353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.960142 (E_RNA) where: Base-Base interactions energy: -2014.485 where: short stacking energy: -870.822 Base-Backbone interact. energy: 0.789 local terms energy: -851.264150 where: bonds (distance) C4'-P energy: -152.966 bonds (distance) P-C4' energy: -151.039 flat angles C4'-P-C4' energy: -172.887 flat angles P-C4'-P energy: -108.833 tors. eta vs tors. theta energy: -265.539 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2803.223453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.223453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.306072 (E_RNA) where: Base-Base interactions energy: -1977.871 where: short stacking energy: -858.741 Base-Backbone interact. energy: -2.533 local terms energy: -828.901934 where: bonds (distance) C4'-P energy: -152.637 bonds (distance) P-C4' energy: -146.834 flat angles C4'-P-C4' energy: -155.560 flat angles P-C4'-P energy: -112.872 tors. eta vs tors. theta energy: -260.999 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2725.130513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.130513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.910568 (E_RNA) where: Base-Base interactions energy: -1901.908 where: short stacking energy: -802.196 Base-Backbone interact. energy: -4.019 local terms energy: -822.983483 where: bonds (distance) C4'-P energy: -141.775 bonds (distance) P-C4' energy: -145.891 flat angles C4'-P-C4' energy: -166.599 flat angles P-C4'-P energy: -119.510 tors. eta vs tors. theta energy: -249.209 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2684.558407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.558407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.431610 (E_RNA) where: Base-Base interactions energy: -1881.996 where: short stacking energy: -808.266 Base-Backbone interact. energy: -2.215 local terms energy: -805.220099 where: bonds (distance) C4'-P energy: -128.133 bonds (distance) P-C4' energy: -143.311 flat angles C4'-P-C4' energy: -164.539 flat angles P-C4'-P energy: -120.039 tors. eta vs tors. theta energy: -249.199 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2574.566183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.566183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.093679 (E_RNA) where: Base-Base interactions energy: -1788.432 where: short stacking energy: -743.340 Base-Backbone interact. energy: -2.071 local terms energy: -791.590234 where: bonds (distance) C4'-P energy: -133.659 bonds (distance) P-C4' energy: -156.593 flat angles C4'-P-C4' energy: -164.025 flat angles P-C4'-P energy: -95.255 tors. eta vs tors. theta energy: -242.059 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2542.842318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.842318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.305182 (E_RNA) where: Base-Base interactions energy: -1789.235 where: short stacking energy: -753.470 Base-Backbone interact. energy: -3.086 local terms energy: -755.984604 where: bonds (distance) C4'-P energy: -132.285 bonds (distance) P-C4' energy: -142.033 flat angles C4'-P-C4' energy: -150.370 flat angles P-C4'-P energy: -97.761 tors. eta vs tors. theta energy: -233.535 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2367.549456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.549456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.613445 (E_RNA) where: Base-Base interactions energy: -1677.190 where: short stacking energy: -691.352 Base-Backbone interact. energy: -1.412 local terms energy: -691.011301 where: bonds (distance) C4'-P energy: -112.374 bonds (distance) P-C4' energy: -123.072 flat angles C4'-P-C4' energy: -157.135 flat angles P-C4'-P energy: -97.271 tors. eta vs tors. theta energy: -201.158 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2308.144731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.144731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.129956 (E_RNA) where: Base-Base interactions energy: -1645.615 where: short stacking energy: -678.350 Base-Backbone interact. energy: -3.737 local terms energy: -660.778246 where: bonds (distance) C4'-P energy: -109.197 bonds (distance) P-C4' energy: -119.984 flat angles C4'-P-C4' energy: -146.500 flat angles P-C4'-P energy: -73.968 tors. eta vs tors. theta energy: -211.130 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -2154.171113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.171113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.270341 (E_RNA) where: Base-Base interactions energy: -1530.868 where: short stacking energy: -629.211 Base-Backbone interact. energy: -0.557 local terms energy: -626.846085 where: bonds (distance) C4'-P energy: -121.415 bonds (distance) P-C4' energy: -114.035 flat angles C4'-P-C4' energy: -129.147 flat angles P-C4'-P energy: -83.696 tors. eta vs tors. theta energy: -178.553 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -2147.529446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.529446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.448731 (E_RNA) where: Base-Base interactions energy: -1527.903 where: short stacking energy: -648.092 Base-Backbone interact. energy: 1.076 local terms energy: -626.622335 where: bonds (distance) C4'-P energy: -74.087 bonds (distance) P-C4' energy: -129.979 flat angles C4'-P-C4' energy: -147.684 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -186.345 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2901.484098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.484098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.134098 (E_RNA) where: Base-Base interactions energy: -2040.925 where: short stacking energy: -872.949 Base-Backbone interact. energy: -4.057 local terms energy: -862.151215 where: bonds (distance) C4'-P energy: -150.371 bonds (distance) P-C4' energy: -153.578 flat angles C4'-P-C4' energy: -174.211 flat angles P-C4'-P energy: -119.224 tors. eta vs tors. theta energy: -264.767 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2806.371123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.371123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.027075 (E_RNA) where: Base-Base interactions energy: -1969.648 where: short stacking energy: -839.390 Base-Backbone interact. energy: -1.059 local terms energy: -840.320323 where: bonds (distance) C4'-P energy: -142.687 bonds (distance) P-C4' energy: -158.288 flat angles C4'-P-C4' energy: -169.126 flat angles P-C4'-P energy: -119.983 tors. eta vs tors. theta energy: -250.237 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2718.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.265432 (E_RNA) where: Base-Base interactions energy: -1913.794 where: short stacking energy: -801.131 Base-Backbone interact. energy: -1.969 local terms energy: -806.502843 where: bonds (distance) C4'-P energy: -154.770 bonds (distance) P-C4' energy: -139.371 flat angles C4'-P-C4' energy: -158.009 flat angles P-C4'-P energy: -107.147 tors. eta vs tors. theta energy: -247.205 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: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2677.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.524234 (E_RNA) where: Base-Base interactions energy: -1890.507 where: short stacking energy: -813.543 Base-Backbone interact. energy: -0.909 local terms energy: -790.108342 where: bonds (distance) C4'-P energy: -123.302 bonds (distance) P-C4' energy: -133.682 flat angles C4'-P-C4' energy: -164.873 flat angles P-C4'-P energy: -111.811 tors. eta vs tors. theta energy: -256.440 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2574.172865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.172865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.615588 (E_RNA) where: Base-Base interactions energy: -1842.223 where: short stacking energy: -787.825 Base-Backbone interact. energy: -0.395 local terms energy: -737.998287 where: bonds (distance) C4'-P energy: -130.319 bonds (distance) P-C4' energy: -130.934 flat angles C4'-P-C4' energy: -140.963 flat angles P-C4'-P energy: -94.032 tors. eta vs tors. theta energy: -241.750 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2565.179021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.179021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.461816 (E_RNA) where: Base-Base interactions energy: -1805.741 where: short stacking energy: -753.798 Base-Backbone interact. energy: -2.144 local terms energy: -762.576862 where: bonds (distance) C4'-P energy: -128.308 bonds (distance) P-C4' energy: -128.115 flat angles C4'-P-C4' energy: -164.671 flat angles P-C4'-P energy: -97.864 tors. eta vs tors. theta energy: -243.618 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2344.423509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.423509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.765311 (E_RNA) where: Base-Base interactions energy: -1654.309 where: short stacking energy: -707.453 Base-Backbone interact. energy: -2.486 local terms energy: -690.970413 where: bonds (distance) C4'-P energy: -113.471 bonds (distance) P-C4' energy: -123.556 flat angles C4'-P-C4' energy: -165.198 flat angles P-C4'-P energy: -90.704 tors. eta vs tors. theta energy: -198.041 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2292.240016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.447475 (E_RNA) where: Base-Base interactions energy: -1624.404 where: short stacking energy: -656.204 Base-Backbone interact. energy: -1.980 local terms energy: -668.062902 where: bonds (distance) C4'-P energy: -133.620 bonds (distance) P-C4' energy: -108.724 flat angles C4'-P-C4' energy: -137.997 flat angles P-C4'-P energy: -81.799 tors. eta vs tors. theta energy: -205.923 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2219.973463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.973463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.904684 (E_RNA) where: Base-Base interactions energy: -1553.993 where: short stacking energy: -647.680 Base-Backbone interact. energy: 2.180 local terms energy: -674.091764 where: bonds (distance) C4'-P energy: -131.159 bonds (distance) P-C4' energy: -107.278 flat angles C4'-P-C4' energy: -140.898 flat angles P-C4'-P energy: -90.647 tors. eta vs tors. theta energy: -204.109 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -2122.367502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.367502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.451830 (E_RNA) where: Base-Base interactions energy: -1501.443 where: short stacking energy: -633.062 Base-Backbone interact. energy: -2.448 local terms energy: -623.561286 where: bonds (distance) C4'-P energy: -111.707 bonds (distance) P-C4' energy: -124.506 flat angles C4'-P-C4' energy: -133.511 flat angles P-C4'-P energy: -73.141 tors. eta vs tors. theta energy: -180.697 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2897.620280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.620280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.828314 (E_RNA) where: Base-Base interactions energy: -2041.654 where: short stacking energy: -880.622 Base-Backbone interact. energy: -2.756 local terms energy: -858.418082 where: bonds (distance) C4'-P energy: -145.093 bonds (distance) P-C4' energy: -153.319 flat angles C4'-P-C4' energy: -169.994 flat angles P-C4'-P energy: -125.585 tors. eta vs tors. theta energy: -264.427 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2768.637068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.637068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.163618 (E_RNA) where: Base-Base interactions energy: -1963.525 where: short stacking energy: -847.112 Base-Backbone interact. energy: -0.540 local terms energy: -810.097943 where: bonds (distance) C4'-P energy: -130.733 bonds (distance) P-C4' energy: -151.817 flat angles C4'-P-C4' energy: -181.377 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -243.639 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2699.381309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.381309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.522406 (E_RNA) where: Base-Base interactions energy: -1891.490 where: short stacking energy: -800.912 Base-Backbone interact. energy: -2.360 local terms energy: -810.672940 where: bonds (distance) C4'-P energy: -138.066 bonds (distance) P-C4' energy: -138.699 flat angles C4'-P-C4' energy: -174.080 flat angles P-C4'-P energy: -117.706 tors. eta vs tors. theta energy: -242.121 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2652.441549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.441549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.854475 (E_RNA) where: Base-Base interactions energy: -1859.773 where: short stacking energy: -790.188 Base-Backbone interact. energy: -2.039 local terms energy: -796.042815 where: bonds (distance) C4'-P energy: -137.973 bonds (distance) P-C4' energy: -140.937 flat angles C4'-P-C4' energy: -165.447 flat angles P-C4'-P energy: -107.367 tors. eta vs tors. theta energy: -244.319 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2576.277899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.277899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.552079 (E_RNA) where: Base-Base interactions energy: -1816.314 where: short stacking energy: -770.715 Base-Backbone interact. energy: -2.717 local terms energy: -765.520969 where: bonds (distance) C4'-P energy: -117.972 bonds (distance) P-C4' energy: -157.517 flat angles C4'-P-C4' energy: -159.951 flat angles P-C4'-P energy: -92.367 tors. eta vs tors. theta energy: -237.714 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2526.571023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.571023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.939273 (E_RNA) where: Base-Base interactions energy: -1811.811 where: short stacking energy: -737.477 Base-Backbone interact. energy: -1.754 local terms energy: -717.374549 where: bonds (distance) C4'-P energy: -118.920 bonds (distance) P-C4' energy: -133.460 flat angles C4'-P-C4' energy: -150.501 flat angles P-C4'-P energy: -98.044 tors. eta vs tors. theta energy: -216.449 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2319.708462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.708462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.354155 (E_RNA) where: Base-Base interactions energy: -1653.367 where: short stacking energy: -680.428 Base-Backbone interact. energy: -1.694 local terms energy: -667.293286 where: bonds (distance) C4'-P energy: -113.257 bonds (distance) P-C4' energy: -111.643 flat angles C4'-P-C4' energy: -145.853 flat angles P-C4'-P energy: -102.210 tors. eta vs tors. theta energy: -194.330 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2282.344368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.344368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.447868 (E_RNA) where: Base-Base interactions energy: -1622.601 where: short stacking energy: -680.711 Base-Backbone interact. energy: 1.806 local terms energy: -663.653430 where: bonds (distance) C4'-P energy: -124.543 bonds (distance) P-C4' energy: -119.500 flat angles C4'-P-C4' energy: -136.976 flat angles P-C4'-P energy: -99.824 tors. eta vs tors. theta energy: -182.810 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -2218.140207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.140207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.634501 (E_RNA) where: Base-Base interactions energy: -1594.505 where: short stacking energy: -644.476 Base-Backbone interact. energy: -1.257 local terms energy: -624.872771 where: bonds (distance) C4'-P energy: -93.139 bonds (distance) P-C4' energy: -99.222 flat angles C4'-P-C4' energy: -145.155 flat angles P-C4'-P energy: -79.840 tors. eta vs tors. theta energy: -207.517 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -2124.620767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.620767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.393232 (E_RNA) where: Base-Base interactions energy: -1520.851 where: short stacking energy: -626.145 Base-Backbone interact. energy: -2.303 local terms energy: -614.239129 where: bonds (distance) C4'-P energy: -120.097 bonds (distance) P-C4' energy: -98.337 flat angles C4'-P-C4' energy: -149.831 flat angles P-C4'-P energy: -60.351 tors. eta vs tors. theta energy: -185.623 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2863.136442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.136442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.751116 (E_RNA) where: Base-Base interactions energy: -2029.176 where: short stacking energy: -886.043 Base-Backbone interact. energy: -1.143 local terms energy: -839.432189 where: bonds (distance) C4'-P energy: -144.257 bonds (distance) P-C4' energy: -150.462 flat angles C4'-P-C4' energy: -171.033 flat angles P-C4'-P energy: -116.348 tors. eta vs tors. theta energy: -257.332 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2743.438985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.438985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.139300 (E_RNA) where: Base-Base interactions energy: -1942.073 where: short stacking energy: -825.446 Base-Backbone interact. energy: -1.813 local terms energy: -801.253440 where: bonds (distance) C4'-P energy: -141.311 bonds (distance) P-C4' energy: -142.074 flat angles C4'-P-C4' energy: -175.787 flat angles P-C4'-P energy: -101.067 tors. eta vs tors. theta energy: -241.014 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2738.294465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.294465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.842929 (E_RNA) where: Base-Base interactions energy: -1935.794 where: short stacking energy: -845.284 Base-Backbone interact. energy: -1.311 local terms energy: -806.737724 where: bonds (distance) C4'-P energy: -133.588 bonds (distance) P-C4' energy: -140.170 flat angles C4'-P-C4' energy: -169.192 flat angles P-C4'-P energy: -109.362 tors. eta vs tors. theta energy: -254.425 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2652.211523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.211523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.481789 (E_RNA) where: Base-Base interactions energy: -1848.213 where: short stacking energy: -773.321 Base-Backbone interact. energy: -2.126 local terms energy: -806.142979 where: bonds (distance) C4'-P energy: -145.080 bonds (distance) P-C4' energy: -131.555 flat angles C4'-P-C4' energy: -167.575 flat angles P-C4'-P energy: -116.742 tors. eta vs tors. theta energy: -245.191 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2560.273763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.273763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.171969 (E_RNA) where: Base-Base interactions energy: -1813.713 where: short stacking energy: -789.738 Base-Backbone interact. energy: -5.078 local terms energy: -751.380550 where: bonds (distance) C4'-P energy: -125.557 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -161.792 flat angles P-C4'-P energy: -93.745 tors. eta vs tors. theta energy: -243.612 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2475.018463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.018463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.365480 (E_RNA) where: Base-Base interactions energy: -1780.570 where: short stacking energy: -746.957 Base-Backbone interact. energy: -1.197 local terms energy: -699.598962 where: bonds (distance) C4'-P energy: -127.715 bonds (distance) P-C4' energy: -101.621 flat angles C4'-P-C4' energy: -165.848 flat angles P-C4'-P energy: -83.482 tors. eta vs tors. theta energy: -220.934 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2317.846470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.846470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.542846 (E_RNA) where: Base-Base interactions energy: -1615.897 where: short stacking energy: -706.158 Base-Backbone interact. energy: 2.297 local terms energy: -706.943322 where: bonds (distance) C4'-P energy: -126.696 bonds (distance) P-C4' energy: -111.746 flat angles C4'-P-C4' energy: -156.156 flat angles P-C4'-P energy: -102.307 tors. eta vs tors. theta energy: -210.038 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2316.855477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.855477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.191249 (E_RNA) where: Base-Base interactions energy: -1650.431 where: short stacking energy: -703.286 Base-Backbone interact. energy: -0.090 local terms energy: -669.669904 where: bonds (distance) C4'-P energy: -112.039 bonds (distance) P-C4' energy: -119.656 flat angles C4'-P-C4' energy: -146.274 flat angles P-C4'-P energy: -91.958 tors. eta vs tors. theta energy: -199.742 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2169.449705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.449705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.158049 (E_RNA) where: Base-Base interactions energy: -1544.077 where: short stacking energy: -643.072 Base-Backbone interact. energy: 0.881 local terms energy: -631.962122 where: bonds (distance) C4'-P energy: -104.561 bonds (distance) P-C4' energy: -133.283 flat angles C4'-P-C4' energy: -134.560 flat angles P-C4'-P energy: -78.883 tors. eta vs tors. theta energy: -180.676 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -2154.137601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.137601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.583335 (E_RNA) where: Base-Base interactions energy: -1512.108 where: short stacking energy: -633.053 Base-Backbone interact. energy: -3.224 local terms energy: -648.251154 where: bonds (distance) C4'-P energy: -124.319 bonds (distance) P-C4' energy: -120.180 flat angles C4'-P-C4' energy: -138.298 flat angles P-C4'-P energy: -88.321 tors. eta vs tors. theta energy: -177.134 Dist. restrs. and SS energy: 9.446 (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: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2869.467317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.467317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.950869 (E_RNA) where: Base-Base interactions energy: -2028.646 where: short stacking energy: -876.510 Base-Backbone interact. energy: -3.142 local terms energy: -844.163080 where: bonds (distance) C4'-P energy: -151.204 bonds (distance) P-C4' energy: -135.973 flat angles C4'-P-C4' energy: -176.920 flat angles P-C4'-P energy: -117.048 tors. eta vs tors. theta energy: -263.019 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2759.462973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.462973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.287782 (E_RNA) where: Base-Base interactions energy: -1936.288 where: short stacking energy: -791.439 Base-Backbone interact. energy: -3.514 local terms energy: -825.485139 where: bonds (distance) C4'-P energy: -143.339 bonds (distance) P-C4' energy: -165.761 flat angles C4'-P-C4' energy: -172.537 flat angles P-C4'-P energy: -117.036 tors. eta vs tors. theta energy: -226.812 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2740.143731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.143731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.213320 (E_RNA) where: Base-Base interactions energy: -1943.760 where: short stacking energy: -833.712 Base-Backbone interact. energy: -1.193 local terms energy: -800.259947 where: bonds (distance) C4'-P energy: -109.473 bonds (distance) P-C4' energy: -154.383 flat angles C4'-P-C4' energy: -175.799 flat angles P-C4'-P energy: -109.118 tors. eta vs tors. theta energy: -251.487 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2634.943189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.943189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.205645 (E_RNA) where: Base-Base interactions energy: -1885.388 where: short stacking energy: -805.361 Base-Backbone interact. energy: -2.707 local terms energy: -749.111457 where: bonds (distance) C4'-P energy: -121.906 bonds (distance) P-C4' energy: -132.424 flat angles C4'-P-C4' energy: -161.989 flat angles P-C4'-P energy: -97.832 tors. eta vs tors. theta energy: -234.961 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2578.553545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.553545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.915537 (E_RNA) where: Base-Base interactions energy: -1815.825 where: short stacking energy: -778.481 Base-Backbone interact. energy: -1.797 local terms energy: -767.293510 where: bonds (distance) C4'-P energy: -139.046 bonds (distance) P-C4' energy: -126.615 flat angles C4'-P-C4' energy: -158.431 flat angles P-C4'-P energy: -106.375 tors. eta vs tors. theta energy: -236.827 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2507.544549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.544549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.413206 (E_RNA) where: Base-Base interactions energy: -1766.043 where: short stacking energy: -761.139 Base-Backbone interact. energy: -3.456 local terms energy: -740.913807 where: bonds (distance) C4'-P energy: -116.044 bonds (distance) P-C4' energy: -134.889 flat angles C4'-P-C4' energy: -149.666 flat angles P-C4'-P energy: -111.501 tors. eta vs tors. theta energy: -228.814 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2347.536253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.536253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.055666 (E_RNA) where: Base-Base interactions energy: -1662.342 where: short stacking energy: -703.471 Base-Backbone interact. energy: -1.297 local terms energy: -689.416769 where: bonds (distance) C4'-P energy: -125.444 bonds (distance) P-C4' energy: -112.739 flat angles C4'-P-C4' energy: -138.830 flat angles P-C4'-P energy: -111.557 tors. eta vs tors. theta energy: -200.846 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2277.046069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.046069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.916929 (E_RNA) where: Base-Base interactions energy: -1615.523 where: short stacking energy: -695.015 Base-Backbone interact. energy: -0.868 local terms energy: -668.525329 where: bonds (distance) C4'-P energy: -116.793 bonds (distance) P-C4' energy: -129.116 flat angles C4'-P-C4' energy: -143.585 flat angles P-C4'-P energy: -85.655 tors. eta vs tors. theta energy: -193.376 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2163.495591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.495591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.273130 (E_RNA) where: Base-Base interactions energy: -1531.478 where: short stacking energy: -639.716 Base-Backbone interact. energy: 2.176 local terms energy: -637.971142 where: bonds (distance) C4'-P energy: -113.487 bonds (distance) P-C4' energy: -107.630 flat angles C4'-P-C4' energy: -143.898 flat angles P-C4'-P energy: -85.249 tors. eta vs tors. theta energy: -187.709 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -2203.645648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.645648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.732570 (E_RNA) where: Base-Base interactions energy: -1558.905 where: short stacking energy: -640.842 Base-Backbone interact. energy: -0.142 local terms energy: -649.685388 where: bonds (distance) C4'-P energy: -112.698 bonds (distance) P-C4' energy: -118.516 flat angles C4'-P-C4' energy: -142.325 flat angles P-C4'-P energy: -86.836 tors. eta vs tors. theta energy: -189.311 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2892.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.983129 (E_RNA) where: Base-Base interactions energy: -2023.783 where: short stacking energy: -861.560 Base-Backbone interact. energy: -2.105 local terms energy: -872.095755 where: bonds (distance) C4'-P energy: -150.184 bonds (distance) P-C4' energy: -154.404 flat angles C4'-P-C4' energy: -179.253 flat angles P-C4'-P energy: -125.308 tors. eta vs tors. theta energy: -262.947 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2758.198857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.198857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.577448 (E_RNA) where: Base-Base interactions energy: -1946.833 where: short stacking energy: -807.111 Base-Backbone interact. energy: -2.754 local terms energy: -812.990748 where: bonds (distance) C4'-P energy: -136.079 bonds (distance) P-C4' energy: -137.451 flat angles C4'-P-C4' energy: -172.055 flat angles P-C4'-P energy: -125.601 tors. eta vs tors. theta energy: -241.805 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2714.027575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.887862 (E_RNA) where: Base-Base interactions energy: -1923.847 where: short stacking energy: -832.658 Base-Backbone interact. energy: -1.629 local terms energy: -793.411573 where: bonds (distance) C4'-P energy: -136.447 bonds (distance) P-C4' energy: -142.038 flat angles C4'-P-C4' energy: -166.774 flat angles P-C4'-P energy: -98.019 tors. eta vs tors. theta energy: -250.134 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2678.251954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.251954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.508019 (E_RNA) where: Base-Base interactions energy: -1893.174 where: short stacking energy: -804.940 Base-Backbone interact. energy: 0.398 local terms energy: -789.731932 where: bonds (distance) C4'-P energy: -140.659 bonds (distance) P-C4' energy: -121.460 flat angles C4'-P-C4' energy: -156.223 flat angles P-C4'-P energy: -114.454 tors. eta vs tors. theta energy: -256.936 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2552.766506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.766506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.197226 (E_RNA) where: Base-Base interactions energy: -1798.200 where: short stacking energy: -766.891 Base-Backbone interact. energy: -1.137 local terms energy: -758.860288 where: bonds (distance) C4'-P energy: -126.583 bonds (distance) P-C4' energy: -132.273 flat angles C4'-P-C4' energy: -164.915 flat angles P-C4'-P energy: -103.597 tors. eta vs tors. theta energy: -231.492 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2458.042637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.042637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.377064 (E_RNA) where: Base-Base interactions energy: -1735.250 where: short stacking energy: -723.904 Base-Backbone interact. energy: 0.242 local terms energy: -725.369333 where: bonds (distance) C4'-P energy: -133.983 bonds (distance) P-C4' energy: -117.002 flat angles C4'-P-C4' energy: -142.996 flat angles P-C4'-P energy: -102.429 tors. eta vs tors. theta energy: -228.960 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2375.997741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.997741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.818229 (E_RNA) where: Base-Base interactions energy: -1644.787 where: short stacking energy: -706.259 Base-Backbone interact. energy: -2.984 local terms energy: -732.046811 where: bonds (distance) C4'-P energy: -126.184 bonds (distance) P-C4' energy: -140.783 flat angles C4'-P-C4' energy: -151.652 flat angles P-C4'-P energy: -97.803 tors. eta vs tors. theta energy: -215.625 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2288.348661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.348661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.702602 (E_RNA) where: Base-Base interactions energy: -1641.280 where: short stacking energy: -700.867 Base-Backbone interact. energy: -1.315 local terms energy: -652.107590 where: bonds (distance) C4'-P energy: -116.706 bonds (distance) P-C4' energy: -105.481 flat angles C4'-P-C4' energy: -145.664 flat angles P-C4'-P energy: -78.623 tors. eta vs tors. theta energy: -205.632 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2159.177404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.177404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.928977 (E_RNA) where: Base-Base interactions energy: -1558.428 where: short stacking energy: -628.655 Base-Backbone interact. energy: 2.158 local terms energy: -607.659217 where: bonds (distance) C4'-P energy: -106.473 bonds (distance) P-C4' energy: -107.530 flat angles C4'-P-C4' energy: -135.900 flat angles P-C4'-P energy: -83.311 tors. eta vs tors. theta energy: -174.446 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -2180.160418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.160418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.637929 (E_RNA) where: Base-Base interactions energy: -1574.615 where: short stacking energy: -650.626 Base-Backbone interact. energy: -3.389 local terms energy: -605.633926 where: bonds (distance) C4'-P energy: -94.249 bonds (distance) P-C4' energy: -119.459 flat angles C4'-P-C4' energy: -133.183 flat angles P-C4'-P energy: -75.268 tors. eta vs tors. theta energy: -183.475 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: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2824.405166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.405166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.472171 (E_RNA) where: Base-Base interactions energy: -1980.151 where: short stacking energy: -840.662 Base-Backbone interact. energy: -1.975 local terms energy: -848.346505 where: bonds (distance) C4'-P energy: -150.197 bonds (distance) P-C4' energy: -149.039 flat angles C4'-P-C4' energy: -170.251 flat angles P-C4'-P energy: -119.891 tors. eta vs tors. theta energy: -258.969 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2788.793623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.798191 (E_RNA) where: Base-Base interactions energy: -1964.555 where: short stacking energy: -865.199 Base-Backbone interact. energy: -1.440 local terms energy: -824.802643 where: bonds (distance) C4'-P energy: -126.818 bonds (distance) P-C4' energy: -133.780 flat angles C4'-P-C4' energy: -174.940 flat angles P-C4'-P energy: -124.827 tors. eta vs tors. theta energy: -264.437 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2747.186839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.186839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.040010 (E_RNA) where: Base-Base interactions energy: -1946.801 where: short stacking energy: -853.782 Base-Backbone interact. energy: -0.273 local terms energy: -804.965378 where: bonds (distance) C4'-P energy: -133.596 bonds (distance) P-C4' energy: -131.023 flat angles C4'-P-C4' energy: -169.233 flat angles P-C4'-P energy: -110.354 tors. eta vs tors. theta energy: -260.760 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2646.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.188986 (E_RNA) where: Base-Base interactions energy: -1878.277 where: short stacking energy: -803.825 Base-Backbone interact. energy: -0.690 local terms energy: -771.221535 where: bonds (distance) C4'-P energy: -115.480 bonds (distance) P-C4' energy: -151.033 flat angles C4'-P-C4' energy: -152.573 flat angles P-C4'-P energy: -109.067 tors. eta vs tors. theta energy: -243.069 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2573.462187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.462187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.889759 (E_RNA) where: Base-Base interactions energy: -1827.078 where: short stacking energy: -801.594 Base-Backbone interact. energy: -0.670 local terms energy: -750.140925 where: bonds (distance) C4'-P energy: -116.671 bonds (distance) P-C4' energy: -128.341 flat angles C4'-P-C4' energy: -161.640 flat angles P-C4'-P energy: -105.306 tors. eta vs tors. theta energy: -238.183 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2466.935172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.935172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.381055 (E_RNA) where: Base-Base interactions energy: -1755.145 where: short stacking energy: -743.386 Base-Backbone interact. energy: 1.180 local terms energy: -718.415863 where: bonds (distance) C4'-P energy: -116.393 bonds (distance) P-C4' energy: -132.197 flat angles C4'-P-C4' energy: -141.641 flat angles P-C4'-P energy: -102.160 tors. eta vs tors. theta energy: -226.024 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2338.015775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.015775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.878719 (E_RNA) where: Base-Base interactions energy: -1648.497 where: short stacking energy: -675.557 Base-Backbone interact. energy: 0.042 local terms energy: -692.423697 where: bonds (distance) C4'-P energy: -140.955 bonds (distance) P-C4' energy: -132.094 flat angles C4'-P-C4' energy: -128.509 flat angles P-C4'-P energy: -92.121 tors. eta vs tors. theta energy: -198.745 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2329.073065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.073065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.167050 (E_RNA) where: Base-Base interactions energy: -1656.751 where: short stacking energy: -694.988 Base-Backbone interact. energy: -2.467 local terms energy: -672.949103 where: bonds (distance) C4'-P energy: -108.010 bonds (distance) P-C4' energy: -120.598 flat angles C4'-P-C4' energy: -151.333 flat angles P-C4'-P energy: -81.522 tors. eta vs tors. theta energy: -211.486 Dist. restrs. and SS energy: 3.094 (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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2267.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.845977 (E_RNA) where: Base-Base interactions energy: -1610.767 where: short stacking energy: -667.679 Base-Backbone interact. energy: -1.689 local terms energy: -657.389790 where: bonds (distance) C4'-P energy: -106.248 bonds (distance) P-C4' energy: -117.414 flat angles C4'-P-C4' energy: -143.414 flat angles P-C4'-P energy: -76.969 tors. eta vs tors. theta energy: -213.345 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -2133.239004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.239004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.615450 (E_RNA) where: Base-Base interactions energy: -1496.730 where: short stacking energy: -634.498 Base-Backbone interact. energy: 3.729 local terms energy: -645.614352 where: bonds (distance) C4'-P energy: -100.520 bonds (distance) P-C4' energy: -128.809 flat angles C4'-P-C4' energy: -141.407 flat angles P-C4'-P energy: -85.200 tors. eta vs tors. theta energy: -189.679 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2867.282461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.282461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.877029 (E_RNA) where: Base-Base interactions energy: -2004.167 where: short stacking energy: -871.888 Base-Backbone interact. energy: -2.773 local terms energy: -865.936638 where: bonds (distance) C4'-P energy: -152.791 bonds (distance) P-C4' energy: -148.052 flat angles C4'-P-C4' energy: -176.289 flat angles P-C4'-P energy: -122.629 tors. eta vs tors. theta energy: -266.175 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2793.987686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.987686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.946384 (E_RNA) where: Base-Base interactions energy: -1969.443 where: short stacking energy: -832.841 Base-Backbone interact. energy: -3.190 local terms energy: -823.313322 where: bonds (distance) C4'-P energy: -138.888 bonds (distance) P-C4' energy: -142.684 flat angles C4'-P-C4' energy: -167.955 flat angles P-C4'-P energy: -118.191 tors. eta vs tors. theta energy: -255.594 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2737.470158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.470158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.893031 (E_RNA) where: Base-Base interactions energy: -1910.473 where: short stacking energy: -828.458 Base-Backbone interact. energy: -1.551 local terms energy: -829.869677 where: bonds (distance) C4'-P energy: -145.848 bonds (distance) P-C4' energy: -150.139 flat angles C4'-P-C4' energy: -171.071 flat angles P-C4'-P energy: -114.176 tors. eta vs tors. theta energy: -248.636 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2662.096326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.096326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.770324 (E_RNA) where: Base-Base interactions energy: -1899.219 where: short stacking energy: -810.972 Base-Backbone interact. energy: -4.538 local terms energy: -762.012943 where: bonds (distance) C4'-P energy: -137.243 bonds (distance) P-C4' energy: -143.685 flat angles C4'-P-C4' energy: -151.851 flat angles P-C4'-P energy: -95.255 tors. eta vs tors. theta energy: -233.979 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2576.047502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.047502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.730653 (E_RNA) where: Base-Base interactions energy: -1808.546 where: short stacking energy: -756.834 Base-Backbone interact. energy: -1.125 local terms energy: -773.059843 where: bonds (distance) C4'-P energy: -128.200 bonds (distance) P-C4' energy: -144.706 flat angles C4'-P-C4' energy: -169.604 flat angles P-C4'-P energy: -95.235 tors. eta vs tors. theta energy: -235.315 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2463.200105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.200105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.493186 (E_RNA) where: Base-Base interactions energy: -1737.891 where: short stacking energy: -742.251 Base-Backbone interact. energy: -1.077 local terms energy: -726.525472 where: bonds (distance) C4'-P energy: -121.901 bonds (distance) P-C4' energy: -141.277 flat angles C4'-P-C4' energy: -143.705 flat angles P-C4'-P energy: -94.727 tors. eta vs tors. theta energy: -224.916 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2332.730311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.730311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.441825 (E_RNA) where: Base-Base interactions energy: -1651.218 where: short stacking energy: -692.219 Base-Backbone interact. energy: -0.433 local terms energy: -684.790352 where: bonds (distance) C4'-P energy: -108.913 bonds (distance) P-C4' energy: -136.878 flat angles C4'-P-C4' energy: -153.703 flat angles P-C4'-P energy: -81.132 tors. eta vs tors. theta energy: -204.165 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2326.829261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.829261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.046690 (E_RNA) where: Base-Base interactions energy: -1643.255 where: short stacking energy: -691.570 Base-Backbone interact. energy: -4.731 local terms energy: -682.060444 where: bonds (distance) C4'-P energy: -113.661 bonds (distance) P-C4' energy: -123.581 flat angles C4'-P-C4' energy: -151.544 flat angles P-C4'-P energy: -91.286 tors. eta vs tors. theta energy: -201.988 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2264.541405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.541405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.176524 (E_RNA) where: Base-Base interactions energy: -1626.442 where: short stacking energy: -677.352 Base-Backbone interact. energy: -1.167 local terms energy: -640.567287 where: bonds (distance) C4'-P energy: -99.417 bonds (distance) P-C4' energy: -119.086 flat angles C4'-P-C4' energy: -145.141 flat angles P-C4'-P energy: -82.525 tors. eta vs tors. theta energy: -194.399 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -2064.930952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.930952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.616543 (E_RNA) where: Base-Base interactions energy: -1468.042 where: short stacking energy: -589.879 Base-Backbone interact. energy: 0.385 local terms energy: -604.959513 where: bonds (distance) C4'-P energy: -104.068 bonds (distance) P-C4' energy: -110.155 flat angles C4'-P-C4' energy: -141.611 flat angles P-C4'-P energy: -73.486 tors. eta vs tors. theta energy: -175.640 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2853.007768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.007768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.783903 (E_RNA) where: Base-Base interactions energy: -1981.109 where: short stacking energy: -883.603 Base-Backbone interact. energy: -2.869 local terms energy: -876.805500 where: bonds (distance) C4'-P energy: -150.146 bonds (distance) P-C4' energy: -149.415 flat angles C4'-P-C4' energy: -182.347 flat angles P-C4'-P energy: -125.354 tors. eta vs tors. theta energy: -269.544 Dist. restrs. and SS energy: 7.776 (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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2783.904175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.904175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.551464 (E_RNA) where: Base-Base interactions energy: -1982.836 where: short stacking energy: -837.363 Base-Backbone interact. energy: -3.463 local terms energy: -800.252699 where: bonds (distance) C4'-P energy: -131.869 bonds (distance) P-C4' energy: -150.259 flat angles C4'-P-C4' energy: -172.425 flat angles P-C4'-P energy: -102.416 tors. eta vs tors. theta energy: -243.283 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2730.801876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.801876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.486565 (E_RNA) where: Base-Base interactions energy: -1926.474 where: short stacking energy: -856.129 Base-Backbone interact. energy: -1.232 local terms energy: -810.781139 where: bonds (distance) C4'-P energy: -134.655 bonds (distance) P-C4' energy: -145.253 flat angles C4'-P-C4' energy: -162.855 flat angles P-C4'-P energy: -110.601 tors. eta vs tors. theta energy: -257.417 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2640.967186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.967186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.773841 (E_RNA) where: Base-Base interactions energy: -1857.947 where: short stacking energy: -787.894 Base-Backbone interact. energy: -2.084 local terms energy: -782.742525 where: bonds (distance) C4'-P energy: -120.494 bonds (distance) P-C4' energy: -154.046 flat angles C4'-P-C4' energy: -158.706 flat angles P-C4'-P energy: -112.453 tors. eta vs tors. theta energy: -237.044 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2590.049947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.049947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.101149 (E_RNA) where: Base-Base interactions energy: -1836.115 where: short stacking energy: -776.179 Base-Backbone interact. energy: -2.213 local terms energy: -755.773805 where: bonds (distance) C4'-P energy: -122.418 bonds (distance) P-C4' energy: -124.790 flat angles C4'-P-C4' energy: -158.187 flat angles P-C4'-P energy: -111.322 tors. eta vs tors. theta energy: -239.057 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2478.465747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.465747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.676788 (E_RNA) where: Base-Base interactions energy: -1731.663 where: short stacking energy: -746.601 Base-Backbone interact. energy: -1.163 local terms energy: -748.851172 where: bonds (distance) C4'-P energy: -126.394 bonds (distance) P-C4' energy: -137.370 flat angles C4'-P-C4' energy: -161.281 flat angles P-C4'-P energy: -98.300 tors. eta vs tors. theta energy: -225.506 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2354.586164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.586164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.856985 (E_RNA) where: Base-Base interactions energy: -1678.322 where: short stacking energy: -708.927 Base-Backbone interact. energy: -2.028 local terms energy: -676.507036 where: bonds (distance) C4'-P energy: -108.307 bonds (distance) P-C4' energy: -124.972 flat angles C4'-P-C4' energy: -147.351 flat angles P-C4'-P energy: -93.587 tors. eta vs tors. theta energy: -202.289 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2317.039871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.039871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.755518 (E_RNA) where: Base-Base interactions energy: -1661.714 where: short stacking energy: -676.470 Base-Backbone interact. energy: -4.256 local terms energy: -654.785831 where: bonds (distance) C4'-P energy: -112.255 bonds (distance) P-C4' energy: -109.621 flat angles C4'-P-C4' energy: -150.756 flat angles P-C4'-P energy: -83.670 tors. eta vs tors. theta energy: -198.483 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2276.538586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.538586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.075885 (E_RNA) where: Base-Base interactions energy: -1604.126 where: short stacking energy: -666.235 Base-Backbone interact. energy: 3.678 local terms energy: -686.627534 where: bonds (distance) C4'-P energy: -110.535 bonds (distance) P-C4' energy: -113.882 flat angles C4'-P-C4' energy: -161.708 flat angles P-C4'-P energy: -104.854 tors. eta vs tors. theta energy: -195.649 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -2037.398240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.398240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.153617 (E_RNA) where: Base-Base interactions energy: -1429.556 where: short stacking energy: -573.756 Base-Backbone interact. energy: -2.030 local terms energy: -613.567435 where: bonds (distance) C4'-P energy: -101.516 bonds (distance) P-C4' energy: -107.045 flat angles C4'-P-C4' energy: -140.565 flat angles P-C4'-P energy: -88.305 tors. eta vs tors. theta energy: -176.137 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: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2882.719437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.719437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.717660 (E_RNA) where: Base-Base interactions energy: -2030.030 where: short stacking energy: -902.632 Base-Backbone interact. energy: -3.368 local terms energy: -855.319965 where: bonds (distance) C4'-P energy: -145.446 bonds (distance) P-C4' energy: -152.801 flat angles C4'-P-C4' energy: -176.045 flat angles P-C4'-P energy: -115.676 tors. eta vs tors. theta energy: -265.353 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2795.551234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.551234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.834303 (E_RNA) where: Base-Base interactions energy: -1966.566 where: short stacking energy: -853.155 Base-Backbone interact. energy: -1.056 local terms energy: -833.211854 where: bonds (distance) C4'-P energy: -127.368 bonds (distance) P-C4' energy: -146.480 flat angles C4'-P-C4' energy: -176.647 flat angles P-C4'-P energy: -129.513 tors. eta vs tors. theta energy: -253.203 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2738.983055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.983055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.348272 (E_RNA) where: Base-Base interactions energy: -1928.918 where: short stacking energy: -800.181 Base-Backbone interact. energy: -0.968 local terms energy: -813.461635 where: bonds (distance) C4'-P energy: -132.748 bonds (distance) P-C4' energy: -154.971 flat angles C4'-P-C4' energy: -164.262 flat angles P-C4'-P energy: -109.225 tors. eta vs tors. theta energy: -252.255 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2623.706255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.706255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.518887 (E_RNA) where: Base-Base interactions energy: -1868.753 where: short stacking energy: -806.120 Base-Backbone interact. energy: -2.776 local terms energy: -754.989738 where: bonds (distance) C4'-P energy: -103.658 bonds (distance) P-C4' energy: -134.330 flat angles C4'-P-C4' energy: -171.223 flat angles P-C4'-P energy: -109.112 tors. eta vs tors. theta energy: -236.666 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2543.078295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.078295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.525672 (E_RNA) where: Base-Base interactions energy: -1829.030 where: short stacking energy: -757.870 Base-Backbone interact. energy: -0.841 local terms energy: -715.654490 where: bonds (distance) C4'-P energy: -118.833 bonds (distance) P-C4' energy: -130.712 flat angles C4'-P-C4' energy: -160.875 flat angles P-C4'-P energy: -81.556 tors. eta vs tors. theta energy: -223.679 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2471.253995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.253995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.895965 (E_RNA) where: Base-Base interactions energy: -1730.988 where: short stacking energy: -739.055 Base-Backbone interact. energy: -2.645 local terms energy: -740.262723 where: bonds (distance) C4'-P energy: -131.395 bonds (distance) P-C4' energy: -131.682 flat angles C4'-P-C4' energy: -161.845 flat angles P-C4'-P energy: -86.974 tors. eta vs tors. theta energy: -228.367 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2350.021232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.021232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.051940 (E_RNA) where: Base-Base interactions energy: -1657.979 where: short stacking energy: -703.884 Base-Backbone interact. energy: -2.492 local terms energy: -697.580880 where: bonds (distance) C4'-P energy: -116.289 bonds (distance) P-C4' energy: -120.924 flat angles C4'-P-C4' energy: -150.040 flat angles P-C4'-P energy: -96.461 tors. eta vs tors. theta energy: -213.866 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2309.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.354580 (E_RNA) where: Base-Base interactions energy: -1638.057 where: short stacking energy: -672.100 Base-Backbone interact. energy: -1.582 local terms energy: -680.715903 where: bonds (distance) C4'-P energy: -100.814 bonds (distance) P-C4' energy: -131.282 flat angles C4'-P-C4' energy: -132.587 flat angles P-C4'-P energy: -111.166 tors. eta vs tors. theta energy: -204.867 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2255.180258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.180258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.670569 (E_RNA) where: Base-Base interactions energy: -1622.029 where: short stacking energy: -683.974 Base-Backbone interact. energy: -3.931 local terms energy: -637.710869 where: bonds (distance) C4'-P energy: -120.455 bonds (distance) P-C4' energy: -122.295 flat angles C4'-P-C4' energy: -137.709 flat angles P-C4'-P energy: -59.901 tors. eta vs tors. theta energy: -197.351 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -2050.630399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.630399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.643323 (E_RNA) where: Base-Base interactions energy: -1460.804 where: short stacking energy: -603.478 Base-Backbone interact. energy: -0.686 local terms energy: -600.153030 where: bonds (distance) C4'-P energy: -90.161 bonds (distance) P-C4' energy: -98.179 flat angles C4'-P-C4' energy: -152.658 flat angles P-C4'-P energy: -92.642 tors. eta vs tors. theta energy: -166.512 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2842.671731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.805323 (E_RNA) where: Base-Base interactions energy: -1976.731 where: short stacking energy: -870.513 Base-Backbone interact. energy: -2.189 local terms energy: -868.885591 where: bonds (distance) C4'-P energy: -144.883 bonds (distance) P-C4' energy: -149.606 flat angles C4'-P-C4' energy: -183.966 flat angles P-C4'-P energy: -121.950 tors. eta vs tors. theta energy: -268.481 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2784.933338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.933338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.775699 (E_RNA) where: Base-Base interactions energy: -1969.312 where: short stacking energy: -862.593 Base-Backbone interact. energy: -2.987 local terms energy: -817.476891 where: bonds (distance) C4'-P energy: -144.714 bonds (distance) P-C4' energy: -123.214 flat angles C4'-P-C4' energy: -175.276 flat angles P-C4'-P energy: -118.143 tors. eta vs tors. theta energy: -256.129 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2736.193850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.193850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.861780 (E_RNA) where: Base-Base interactions energy: -1956.251 where: short stacking energy: -811.356 Base-Backbone interact. energy: 0.483 local terms energy: -785.093484 where: bonds (distance) C4'-P energy: -129.308 bonds (distance) P-C4' energy: -143.230 flat angles C4'-P-C4' energy: -170.180 flat angles P-C4'-P energy: -105.966 tors. eta vs tors. theta energy: -236.410 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2604.324742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.324742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.366141 (E_RNA) where: Base-Base interactions energy: -1850.700 where: short stacking energy: -799.272 Base-Backbone interact. energy: -4.186 local terms energy: -755.480125 where: bonds (distance) C4'-P energy: -126.336 bonds (distance) P-C4' energy: -135.604 flat angles C4'-P-C4' energy: -156.687 flat angles P-C4'-P energy: -102.345 tors. eta vs tors. theta energy: -234.508 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: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2549.020824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.020824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.169838 (E_RNA) where: Base-Base interactions energy: -1847.696 where: short stacking energy: -772.944 Base-Backbone interact. energy: -2.862 local terms energy: -707.611784 where: bonds (distance) C4'-P energy: -118.703 bonds (distance) P-C4' energy: -115.774 flat angles C4'-P-C4' energy: -149.722 flat angles P-C4'-P energy: -98.684 tors. eta vs tors. theta energy: -224.730 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2466.598576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.598576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.714879 (E_RNA) where: Base-Base interactions energy: -1739.893 where: short stacking energy: -730.732 Base-Backbone interact. energy: 2.679 local terms energy: -734.501158 where: bonds (distance) C4'-P energy: -132.184 bonds (distance) P-C4' energy: -141.068 flat angles C4'-P-C4' energy: -163.784 flat angles P-C4'-P energy: -87.358 tors. eta vs tors. theta energy: -210.107 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2372.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.455309 (E_RNA) where: Base-Base interactions energy: -1684.551 where: short stacking energy: -732.837 Base-Backbone interact. energy: 0.086 local terms energy: -694.990427 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -132.482 flat angles C4'-P-C4' energy: -132.610 flat angles P-C4'-P energy: -85.137 tors. eta vs tors. theta energy: -218.962 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2337.354526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.354526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.024899 (E_RNA) where: Base-Base interactions energy: -1656.957 where: short stacking energy: -694.132 Base-Backbone interact. energy: 2.190 local terms energy: -688.258655 where: bonds (distance) C4'-P energy: -124.711 bonds (distance) P-C4' energy: -121.598 flat angles C4'-P-C4' energy: -147.905 flat angles P-C4'-P energy: -94.433 tors. eta vs tors. theta energy: -199.613 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -2270.326068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.326068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.249073 (E_RNA) where: Base-Base interactions energy: -1636.487 where: short stacking energy: -673.701 Base-Backbone interact. energy: -0.129 local terms energy: -637.632883 where: bonds (distance) C4'-P energy: -104.311 bonds (distance) P-C4' energy: -117.478 flat angles C4'-P-C4' energy: -139.853 flat angles P-C4'-P energy: -87.555 tors. eta vs tors. theta energy: -188.436 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -2071.873641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.873641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.076090 (E_RNA) where: Base-Base interactions energy: -1483.637 where: short stacking energy: -598.175 Base-Backbone interact. energy: -0.749 local terms energy: -598.690829 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -117.890 flat angles C4'-P-C4' energy: -133.157 flat angles P-C4'-P energy: -73.812 tors. eta vs tors. theta energy: -161.226 Dist. restrs. and SS energy: 11.202 (S_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: -2884.168346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.168346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.726162 (E_RNA) where: Base-Base interactions energy: -2050.887 where: short stacking energy: -887.794 Base-Backbone interact. energy: -2.575 local terms energy: -838.263927 where: bonds (distance) C4'-P energy: -142.134 bonds (distance) P-C4' energy: -147.967 flat angles C4'-P-C4' energy: -172.695 flat angles P-C4'-P energy: -116.960 tors. eta vs tors. theta energy: -258.508 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2786.675163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.675163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.211085 (E_RNA) where: Base-Base interactions energy: -1993.052 where: short stacking energy: -860.150 Base-Backbone interact. energy: -4.909 local terms energy: -793.249917 where: bonds (distance) C4'-P energy: -125.943 bonds (distance) P-C4' energy: -153.660 flat angles C4'-P-C4' energy: -155.717 flat angles P-C4'-P energy: -106.782 tors. eta vs tors. theta energy: -251.148 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2721.091950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.091950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.855907 (E_RNA) where: Base-Base interactions energy: -1929.884 where: short stacking energy: -805.049 Base-Backbone interact. energy: -1.703 local terms energy: -795.268496 where: bonds (distance) C4'-P energy: -143.092 bonds (distance) P-C4' energy: -143.325 flat angles C4'-P-C4' energy: -160.430 flat angles P-C4'-P energy: -110.770 tors. eta vs tors. theta energy: -237.651 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2610.237191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.237191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.094602 (E_RNA) where: Base-Base interactions energy: -1845.005 where: short stacking energy: -788.064 Base-Backbone interact. energy: -1.225 local terms energy: -767.864796 where: bonds (distance) C4'-P energy: -141.483 bonds (distance) P-C4' energy: -131.517 flat angles C4'-P-C4' energy: -157.909 flat angles P-C4'-P energy: -110.954 tors. eta vs tors. theta energy: -226.000 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2581.704411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.704411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.889796 (E_RNA) where: Base-Base interactions energy: -1827.536 where: short stacking energy: -778.941 Base-Backbone interact. energy: -3.193 local terms energy: -754.160606 where: bonds (distance) C4'-P energy: -131.043 bonds (distance) P-C4' energy: -139.136 flat angles C4'-P-C4' energy: -148.417 flat angles P-C4'-P energy: -102.583 tors. eta vs tors. theta energy: -232.982 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2509.847054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.847054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.489016 (E_RNA) where: Base-Base interactions energy: -1773.911 where: short stacking energy: -761.516 Base-Backbone interact. energy: -0.014 local terms energy: -739.564067 where: bonds (distance) C4'-P energy: -113.198 bonds (distance) P-C4' energy: -122.745 flat angles C4'-P-C4' energy: -167.766 flat angles P-C4'-P energy: -93.112 tors. eta vs tors. theta energy: -242.743 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2386.715325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.715325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.711800 (E_RNA) where: Base-Base interactions energy: -1711.453 where: short stacking energy: -714.976 Base-Backbone interact. energy: -1.451 local terms energy: -677.807521 where: bonds (distance) C4'-P energy: -107.066 bonds (distance) P-C4' energy: -112.698 flat angles C4'-P-C4' energy: -148.643 flat angles P-C4'-P energy: -88.030 tors. eta vs tors. theta energy: -221.370 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2314.409320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.409320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.005576 (E_RNA) where: Base-Base interactions energy: -1641.746 where: short stacking energy: -696.775 Base-Backbone interact. energy: 1.141 local terms energy: -681.400334 where: bonds (distance) C4'-P energy: -125.541 bonds (distance) P-C4' energy: -106.725 flat angles C4'-P-C4' energy: -147.076 flat angles P-C4'-P energy: -99.257 tors. eta vs tors. theta energy: -202.801 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2208.822907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.822907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.241973 (E_RNA) where: Base-Base interactions energy: -1560.814 where: short stacking energy: -638.073 Base-Backbone interact. energy: 4.069 local terms energy: -658.496824 where: bonds (distance) C4'-P energy: -101.997 bonds (distance) P-C4' energy: -117.870 flat angles C4'-P-C4' energy: -152.367 flat angles P-C4'-P energy: -99.127 tors. eta vs tors. theta energy: -187.135 Dist. restrs. and SS energy: 6.419 (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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -2096.827809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.827809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.187503 (E_RNA) where: Base-Base interactions energy: -1512.692 where: short stacking energy: -629.219 Base-Backbone interact. energy: -0.506 local terms energy: -597.989731 where: bonds (distance) C4'-P energy: -84.212 bonds (distance) P-C4' energy: -110.595 flat angles C4'-P-C4' energy: -125.017 flat angles P-C4'-P energy: -92.352 tors. eta vs tors. theta energy: -185.813 Dist. restrs. and SS energy: 14.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2855.072466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.072466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.817768 (E_RNA) where: Base-Base interactions energy: -1993.479 where: short stacking energy: -862.358 Base-Backbone interact. energy: -2.383 local terms energy: -863.955699 where: bonds (distance) C4'-P energy: -145.659 bonds (distance) P-C4' energy: -137.345 flat angles C4'-P-C4' energy: -179.885 flat angles P-C4'-P energy: -132.832 tors. eta vs tors. theta energy: -268.235 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2789.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.401575 (E_RNA) where: Base-Base interactions energy: -1979.623 where: short stacking energy: -843.817 Base-Backbone interact. energy: -0.981 local terms energy: -812.798020 where: bonds (distance) C4'-P energy: -143.192 bonds (distance) P-C4' energy: -142.453 flat angles C4'-P-C4' energy: -166.976 flat angles P-C4'-P energy: -106.254 tors. eta vs tors. theta energy: -253.923 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2753.177484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.177484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.114768 (E_RNA) where: Base-Base interactions energy: -1952.711 where: short stacking energy: -842.939 Base-Backbone interact. energy: -3.521 local terms energy: -802.882600 where: bonds (distance) C4'-P energy: -128.013 bonds (distance) P-C4' energy: -135.370 flat angles C4'-P-C4' energy: -169.411 flat angles P-C4'-P energy: -119.834 tors. eta vs tors. theta energy: -250.254 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2623.136267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.136267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.255430 (E_RNA) where: Base-Base interactions energy: -1868.688 where: short stacking energy: -785.133 Base-Backbone interact. energy: -0.815 local terms energy: -756.752835 where: bonds (distance) C4'-P energy: -115.034 bonds (distance) P-C4' energy: -135.402 flat angles C4'-P-C4' energy: -166.942 flat angles P-C4'-P energy: -106.163 tors. eta vs tors. theta energy: -233.212 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2529.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.062126 (E_RNA) where: Base-Base interactions energy: -1794.212 where: short stacking energy: -741.921 Base-Backbone interact. energy: 2.426 local terms energy: -744.276486 where: bonds (distance) C4'-P energy: -132.912 bonds (distance) P-C4' energy: -140.777 flat angles C4'-P-C4' energy: -162.845 flat angles P-C4'-P energy: -98.456 tors. eta vs tors. theta energy: -209.286 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2462.421672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.421672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.942451 (E_RNA) where: Base-Base interactions energy: -1750.325 where: short stacking energy: -735.420 Base-Backbone interact. energy: -1.703 local terms energy: -714.914709 where: bonds (distance) C4'-P energy: -118.034 bonds (distance) P-C4' energy: -100.083 flat angles C4'-P-C4' energy: -161.601 flat angles P-C4'-P energy: -98.713 tors. eta vs tors. theta energy: -236.483 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2404.870501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.870501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.212128 (E_RNA) where: Base-Base interactions energy: -1726.732 where: short stacking energy: -706.151 Base-Backbone interact. energy: -1.757 local terms energy: -679.723137 where: bonds (distance) C4'-P energy: -95.557 bonds (distance) P-C4' energy: -121.552 flat angles C4'-P-C4' energy: -147.361 flat angles P-C4'-P energy: -98.511 tors. eta vs tors. theta energy: -216.742 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2308.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.473425 (E_RNA) where: Base-Base interactions energy: -1681.513 where: short stacking energy: -709.437 Base-Backbone interact. energy: -0.127 local terms energy: -630.833424 where: bonds (distance) C4'-P energy: -103.292 bonds (distance) P-C4' energy: -93.507 flat angles C4'-P-C4' energy: -147.225 flat angles P-C4'-P energy: -77.836 tors. eta vs tors. theta energy: -208.973 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2221.352390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.352390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.583121 (E_RNA) where: Base-Base interactions energy: -1554.272 where: short stacking energy: -663.997 Base-Backbone interact. energy: -0.626 local terms energy: -673.685035 where: bonds (distance) C4'-P energy: -104.573 bonds (distance) P-C4' energy: -141.412 flat angles C4'-P-C4' energy: -132.786 flat angles P-C4'-P energy: -96.227 tors. eta vs tors. theta energy: -198.686 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -2050.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.976815 (E_RNA) where: Base-Base interactions energy: -1454.923 where: short stacking energy: -607.374 Base-Backbone interact. energy: 1.496 local terms energy: -602.549782 where: bonds (distance) C4'-P energy: -99.342 bonds (distance) P-C4' energy: -97.991 flat angles C4'-P-C4' energy: -138.651 flat angles P-C4'-P energy: -97.328 tors. eta vs tors. theta energy: -169.238 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2868.165722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.165722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.521496 (E_RNA) where: Base-Base interactions energy: -2014.545 where: short stacking energy: -875.850 Base-Backbone interact. energy: -4.593 local terms energy: -854.383783 where: bonds (distance) C4'-P energy: -133.225 bonds (distance) P-C4' energy: -142.018 flat angles C4'-P-C4' energy: -187.551 flat angles P-C4'-P energy: -119.876 tors. eta vs tors. theta energy: -271.714 Dist. restrs. and SS energy: 5.356 (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: 179 Temperature: 0.950000 Total energy: -2798.499538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.499538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.764472 (E_RNA) where: Base-Base interactions energy: -1981.113 where: short stacking energy: -865.149 Base-Backbone interact. energy: -1.893 local terms energy: -820.757737 where: bonds (distance) C4'-P energy: -130.847 bonds (distance) P-C4' energy: -154.862 flat angles C4'-P-C4' energy: -163.371 flat angles P-C4'-P energy: -113.520 tors. eta vs tors. theta energy: -258.158 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2754.180409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.180409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.723137 (E_RNA) where: Base-Base interactions energy: -1954.219 where: short stacking energy: -830.725 Base-Backbone interact. energy: -1.564 local terms energy: -805.939385 where: bonds (distance) C4'-P energy: -140.908 bonds (distance) P-C4' energy: -137.527 flat angles C4'-P-C4' energy: -161.006 flat angles P-C4'-P energy: -118.914 tors. eta vs tors. theta energy: -247.585 Dist. restrs. and SS energy: 7.543 (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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2604.995999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.995999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.954513 (E_RNA) where: Base-Base interactions energy: -1836.651 where: short stacking energy: -764.143 Base-Backbone interact. energy: -2.007 local terms energy: -773.297087 where: bonds (distance) C4'-P energy: -135.256 bonds (distance) P-C4' energy: -137.043 flat angles C4'-P-C4' energy: -160.258 flat angles P-C4'-P energy: -111.743 tors. eta vs tors. theta energy: -228.999 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2552.596418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.596418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.698792 (E_RNA) where: Base-Base interactions energy: -1789.637 where: short stacking energy: -778.563 Base-Backbone interact. energy: -1.039 local terms energy: -765.022880 where: bonds (distance) C4'-P energy: -129.754 bonds (distance) P-C4' energy: -126.950 flat angles C4'-P-C4' energy: -171.923 flat angles P-C4'-P energy: -98.443 tors. eta vs tors. theta energy: -237.953 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: 179 Temperature: 1.150000 Total energy: -2469.815657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.815657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.427252 (E_RNA) where: Base-Base interactions energy: -1761.109 where: short stacking energy: -736.883 Base-Backbone interact. energy: -1.761 local terms energy: -709.557430 where: bonds (distance) C4'-P energy: -117.611 bonds (distance) P-C4' energy: -112.550 flat angles C4'-P-C4' energy: -150.940 flat angles P-C4'-P energy: -105.861 tors. eta vs tors. theta energy: -222.594 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2418.383932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.383932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.773489 (E_RNA) where: Base-Base interactions energy: -1691.347 where: short stacking energy: -696.685 Base-Backbone interact. energy: -2.918 local terms energy: -727.507515 where: bonds (distance) C4'-P energy: -124.791 bonds (distance) P-C4' energy: -129.268 flat angles C4'-P-C4' energy: -148.243 flat angles P-C4'-P energy: -106.598 tors. eta vs tors. theta energy: -218.607 Dist. restrs. and SS energy: 3.390 (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: 179 Temperature: 1.250000 Total energy: -2310.689030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.689030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.408220 (E_RNA) where: Base-Base interactions energy: -1627.550 where: short stacking energy: -680.089 Base-Backbone interact. energy: 4.539 local terms energy: -691.396578 where: bonds (distance) C4'-P energy: -125.780 bonds (distance) P-C4' energy: -117.270 flat angles C4'-P-C4' energy: -161.615 flat angles P-C4'-P energy: -92.115 tors. eta vs tors. theta energy: -194.616 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2299.334655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.334655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.595978 (E_RNA) where: Base-Base interactions energy: -1625.594 where: short stacking energy: -683.477 Base-Backbone interact. energy: -2.000 local terms energy: -676.002566 where: bonds (distance) C4'-P energy: -127.914 bonds (distance) P-C4' energy: -118.074 flat angles C4'-P-C4' energy: -132.676 flat angles P-C4'-P energy: -85.531 tors. eta vs tors. theta energy: -211.808 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -2081.233396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.233396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.716952 (E_RNA) where: Base-Base interactions energy: -1491.844 where: short stacking energy: -587.177 Base-Backbone interact. energy: -0.275 local terms energy: -594.598089 where: bonds (distance) C4'-P energy: -111.280 bonds (distance) P-C4' energy: -104.453 flat angles C4'-P-C4' energy: -137.881 flat angles P-C4'-P energy: -75.148 tors. eta vs tors. theta energy: -165.835 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2856.081688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.081688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.089132 (E_RNA) where: Base-Base interactions energy: -2009.355 where: short stacking energy: -867.611 Base-Backbone interact. energy: -4.539 local terms energy: -848.195065 where: bonds (distance) C4'-P energy: -138.930 bonds (distance) P-C4' energy: -146.940 flat angles C4'-P-C4' energy: -184.402 flat angles P-C4'-P energy: -114.339 tors. eta vs tors. theta energy: -263.584 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2779.975400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.975400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.118669 (E_RNA) where: Base-Base interactions energy: -1942.886 where: short stacking energy: -839.281 Base-Backbone interact. energy: -3.483 local terms energy: -840.749244 where: bonds (distance) C4'-P energy: -145.948 bonds (distance) P-C4' energy: -147.164 flat angles C4'-P-C4' energy: -175.874 flat angles P-C4'-P energy: -114.172 tors. eta vs tors. theta energy: -257.592 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2746.452774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.452774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.536581 (E_RNA) where: Base-Base interactions energy: -1920.705 where: short stacking energy: -843.936 Base-Backbone interact. energy: -1.451 local terms energy: -831.380231 where: bonds (distance) C4'-P energy: -135.627 bonds (distance) P-C4' energy: -140.971 flat angles C4'-P-C4' energy: -174.025 flat angles P-C4'-P energy: -122.645 tors. eta vs tors. theta energy: -258.112 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2627.328148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.328148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.454737 (E_RNA) where: Base-Base interactions energy: -1837.138 where: short stacking energy: -769.567 Base-Backbone interact. energy: -2.605 local terms energy: -792.711694 where: bonds (distance) C4'-P energy: -151.182 bonds (distance) P-C4' energy: -134.831 flat angles C4'-P-C4' energy: -166.598 flat angles P-C4'-P energy: -113.465 tors. eta vs tors. theta energy: -226.636 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2552.319577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.319577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.654172 (E_RNA) where: Base-Base interactions energy: -1830.958 where: short stacking energy: -779.950 Base-Backbone interact. energy: -2.529 local terms energy: -723.167222 where: bonds (distance) C4'-P energy: -98.735 bonds (distance) P-C4' energy: -138.109 flat angles C4'-P-C4' energy: -161.173 flat angles P-C4'-P energy: -92.637 tors. eta vs tors. theta energy: -232.513 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2481.950291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.950291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.749661 (E_RNA) where: Base-Base interactions energy: -1730.789 where: short stacking energy: -737.367 Base-Backbone interact. energy: -2.480 local terms energy: -756.480914 where: bonds (distance) C4'-P energy: -143.517 bonds (distance) P-C4' energy: -133.813 flat angles C4'-P-C4' energy: -145.490 flat angles P-C4'-P energy: -100.386 tors. eta vs tors. theta energy: -233.274 Dist. restrs. and SS energy: 7.799 (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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2398.387440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.387440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.076959 (E_RNA) where: Base-Base interactions energy: -1689.283 where: short stacking energy: -707.449 Base-Backbone interact. energy: -2.905 local terms energy: -710.888058 where: bonds (distance) C4'-P energy: -145.447 bonds (distance) P-C4' energy: -117.902 flat angles C4'-P-C4' energy: -153.622 flat angles P-C4'-P energy: -86.920 tors. eta vs tors. theta energy: -206.998 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2336.388568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.388568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.219776 (E_RNA) where: Base-Base interactions energy: -1655.026 where: short stacking energy: -683.987 Base-Backbone interact. energy: 1.512 local terms energy: -690.705111 where: bonds (distance) C4'-P energy: -115.518 bonds (distance) P-C4' energy: -134.958 flat angles C4'-P-C4' energy: -136.711 flat angles P-C4'-P energy: -98.847 tors. eta vs tors. theta energy: -204.672 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2242.189339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.189339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.154594 (E_RNA) where: Base-Base interactions energy: -1606.654 where: short stacking energy: -657.461 Base-Backbone interact. energy: -1.338 local terms energy: -637.162256 where: bonds (distance) C4'-P energy: -107.608 bonds (distance) P-C4' energy: -116.847 flat angles C4'-P-C4' energy: -118.027 flat angles P-C4'-P energy: -96.628 tors. eta vs tors. theta energy: -198.053 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -2168.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.592509 (E_RNA) where: Base-Base interactions energy: -1500.146 where: short stacking energy: -612.836 Base-Backbone interact. energy: -1.983 local terms energy: -669.462936 where: bonds (distance) C4'-P energy: -113.860 bonds (distance) P-C4' energy: -131.023 flat angles C4'-P-C4' energy: -144.044 flat angles P-C4'-P energy: -93.752 tors. eta vs tors. theta energy: -186.784 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2855.499193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.499193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.577277 (E_RNA) where: Base-Base interactions energy: -2006.043 where: short stacking energy: -871.524 Base-Backbone interact. energy: -4.498 local terms energy: -850.036241 where: bonds (distance) C4'-P energy: -132.597 bonds (distance) P-C4' energy: -154.636 flat angles C4'-P-C4' energy: -186.569 flat angles P-C4'-P energy: -113.057 tors. eta vs tors. theta energy: -263.178 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: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2781.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.126658 (E_RNA) where: Base-Base interactions energy: -1951.266 where: short stacking energy: -849.347 Base-Backbone interact. energy: -4.270 local terms energy: -830.590939 where: bonds (distance) C4'-P energy: -140.158 bonds (distance) P-C4' energy: -156.895 flat angles C4'-P-C4' energy: -175.679 flat angles P-C4'-P energy: -103.523 tors. eta vs tors. theta energy: -254.336 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2753.865156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.865156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.516072 (E_RNA) where: Base-Base interactions energy: -1945.318 where: short stacking energy: -810.064 Base-Backbone interact. energy: -1.917 local terms energy: -813.281040 where: bonds (distance) C4'-P energy: -132.364 bonds (distance) P-C4' energy: -141.054 flat angles C4'-P-C4' energy: -175.874 flat angles P-C4'-P energy: -120.587 tors. eta vs tors. theta energy: -243.402 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2634.137162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.137162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.638213 (E_RNA) where: Base-Base interactions energy: -1853.566 where: short stacking energy: -795.527 Base-Backbone interact. energy: -1.191 local terms energy: -781.880615 where: bonds (distance) C4'-P energy: -135.682 bonds (distance) P-C4' energy: -140.426 flat angles C4'-P-C4' energy: -165.872 flat angles P-C4'-P energy: -102.964 tors. eta vs tors. theta energy: -236.936 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2536.036018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.036018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.114170 (E_RNA) where: Base-Base interactions energy: -1806.903 where: short stacking energy: -747.539 Base-Backbone interact. energy: -3.447 local terms energy: -730.764439 where: bonds (distance) C4'-P energy: -125.683 bonds (distance) P-C4' energy: -124.770 flat angles C4'-P-C4' energy: -159.848 flat angles P-C4'-P energy: -94.907 tors. eta vs tors. theta energy: -225.556 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2444.842489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.842489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.357492 (E_RNA) where: Base-Base interactions energy: -1723.062 where: short stacking energy: -719.967 Base-Backbone interact. energy: -0.056 local terms energy: -724.239854 where: bonds (distance) C4'-P energy: -122.175 bonds (distance) P-C4' energy: -127.872 flat angles C4'-P-C4' energy: -151.322 flat angles P-C4'-P energy: -89.088 tors. eta vs tors. theta energy: -233.782 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2384.733197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.733197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.453015 (E_RNA) where: Base-Base interactions energy: -1687.832 where: short stacking energy: -723.742 Base-Backbone interact. energy: 0.206 local terms energy: -700.827059 where: bonds (distance) C4'-P energy: -118.054 bonds (distance) P-C4' energy: -129.108 flat angles C4'-P-C4' energy: -157.213 flat angles P-C4'-P energy: -85.116 tors. eta vs tors. theta energy: -211.336 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2300.155026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.155026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.904768 (E_RNA) where: Base-Base interactions energy: -1634.294 where: short stacking energy: -692.409 Base-Backbone interact. energy: -1.814 local terms energy: -668.796827 where: bonds (distance) C4'-P energy: -107.963 bonds (distance) P-C4' energy: -113.178 flat angles C4'-P-C4' energy: -148.232 flat angles P-C4'-P energy: -95.103 tors. eta vs tors. theta energy: -204.320 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2304.426802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.426802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.058287 (E_RNA) where: Base-Base interactions energy: -1639.258 where: short stacking energy: -677.455 Base-Backbone interact. energy: -2.720 local terms energy: -667.080064 where: bonds (distance) C4'-P energy: -121.243 bonds (distance) P-C4' energy: -102.648 flat angles C4'-P-C4' energy: -140.842 flat angles P-C4'-P energy: -88.765 tors. eta vs tors. theta energy: -213.582 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -2132.956124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.956124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.465178 (E_RNA) where: Base-Base interactions energy: -1518.760 where: short stacking energy: -612.432 Base-Backbone interact. energy: -2.690 local terms energy: -616.014641 where: bonds (distance) C4'-P energy: -100.036 bonds (distance) P-C4' energy: -98.106 flat angles C4'-P-C4' energy: -141.033 flat angles P-C4'-P energy: -95.287 tors. eta vs tors. theta energy: -181.553 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2851.772416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.772416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.141196 (E_RNA) where: Base-Base interactions energy: -2003.944 where: short stacking energy: -867.725 Base-Backbone interact. energy: 2.107 local terms energy: -854.304669 where: bonds (distance) C4'-P energy: -151.414 bonds (distance) P-C4' energy: -151.636 flat angles C4'-P-C4' energy: -172.945 flat angles P-C4'-P energy: -118.024 tors. eta vs tors. theta energy: -260.285 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: 182 Temperature: 0.950000 Total energy: -2785.924356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.924356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.994388 (E_RNA) where: Base-Base interactions energy: -1952.709 where: short stacking energy: -835.255 Base-Backbone interact. energy: -3.360 local terms energy: -834.925748 where: bonds (distance) C4'-P energy: -149.634 bonds (distance) P-C4' energy: -134.978 flat angles C4'-P-C4' energy: -179.837 flat angles P-C4'-P energy: -120.947 tors. eta vs tors. theta energy: -249.530 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2715.971052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.971052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.887533 (E_RNA) where: Base-Base interactions energy: -1918.188 where: short stacking energy: -804.326 Base-Backbone interact. energy: -2.817 local terms energy: -801.881909 where: bonds (distance) C4'-P energy: -135.606 bonds (distance) P-C4' energy: -145.274 flat angles C4'-P-C4' energy: -165.904 flat angles P-C4'-P energy: -110.748 tors. eta vs tors. theta energy: -244.350 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2663.868533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.868533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.529619 (E_RNA) where: Base-Base interactions energy: -1867.016 where: short stacking energy: -794.954 Base-Backbone interact. energy: -1.317 local terms energy: -800.196005 where: bonds (distance) C4'-P energy: -141.812 bonds (distance) P-C4' energy: -129.018 flat angles C4'-P-C4' energy: -166.338 flat angles P-C4'-P energy: -111.931 tors. eta vs tors. theta energy: -251.097 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: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2542.741134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.741134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.570383 (E_RNA) where: Base-Base interactions energy: -1799.605 where: short stacking energy: -765.784 Base-Backbone interact. energy: -0.468 local terms energy: -749.497631 where: bonds (distance) C4'-P energy: -133.630 bonds (distance) P-C4' energy: -113.484 flat angles C4'-P-C4' energy: -168.715 flat angles P-C4'-P energy: -107.841 tors. eta vs tors. theta energy: -225.828 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2433.652965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.652965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.213260 (E_RNA) where: Base-Base interactions energy: -1712.672 where: short stacking energy: -732.770 Base-Backbone interact. energy: -2.503 local terms energy: -725.038877 where: bonds (distance) C4'-P energy: -121.336 bonds (distance) P-C4' energy: -125.982 flat angles C4'-P-C4' energy: -153.531 flat angles P-C4'-P energy: -101.899 tors. eta vs tors. theta energy: -222.290 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2390.312174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.312174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.487882 (E_RNA) where: Base-Base interactions energy: -1681.339 where: short stacking energy: -708.376 Base-Backbone interact. energy: -3.777 local terms energy: -712.372395 where: bonds (distance) C4'-P energy: -116.390 bonds (distance) P-C4' energy: -128.178 flat angles C4'-P-C4' energy: -158.684 flat angles P-C4'-P energy: -95.794 tors. eta vs tors. theta energy: -213.325 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2300.877759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.877759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.951904 (E_RNA) where: Base-Base interactions energy: -1644.321 where: short stacking energy: -693.615 Base-Backbone interact. energy: 0.420 local terms energy: -666.050998 where: bonds (distance) C4'-P energy: -104.134 bonds (distance) P-C4' energy: -131.680 flat angles C4'-P-C4' energy: -128.376 flat angles P-C4'-P energy: -101.774 tors. eta vs tors. theta energy: -200.086 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -2242.491540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.491540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.921366 (E_RNA) where: Base-Base interactions energy: -1572.665 where: short stacking energy: -641.443 Base-Backbone interact. energy: -3.859 local terms energy: -671.396790 where: bonds (distance) C4'-P energy: -125.773 bonds (distance) P-C4' energy: -112.592 flat angles C4'-P-C4' energy: -139.954 flat angles P-C4'-P energy: -102.702 tors. eta vs tors. theta energy: -190.376 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -2170.856399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.856399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.369664 (E_RNA) where: Base-Base interactions energy: -1538.604 where: short stacking energy: -637.309 Base-Backbone interact. energy: 2.235 local terms energy: -641.000803 where: bonds (distance) C4'-P energy: -112.079 bonds (distance) P-C4' energy: -104.518 flat angles C4'-P-C4' energy: -144.336 flat angles P-C4'-P energy: -98.736 tors. eta vs tors. theta energy: -181.331 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2864.952300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.952300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.131058 (E_RNA) where: Base-Base interactions energy: -2020.693 where: short stacking energy: -876.343 Base-Backbone interact. energy: -2.579 local terms energy: -846.858952 where: bonds (distance) C4'-P energy: -150.844 bonds (distance) P-C4' energy: -144.893 flat angles C4'-P-C4' energy: -178.039 flat angles P-C4'-P energy: -109.669 tors. eta vs tors. theta energy: -263.414 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: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2792.704485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.704485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.212709 (E_RNA) where: Base-Base interactions energy: -1982.421 where: short stacking energy: -861.523 Base-Backbone interact. energy: -3.306 local terms energy: -812.485973 where: bonds (distance) C4'-P energy: -127.414 bonds (distance) P-C4' energy: -144.396 flat angles C4'-P-C4' energy: -168.455 flat angles P-C4'-P energy: -114.637 tors. eta vs tors. theta energy: -257.584 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2759.205208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.205208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.228892 (E_RNA) where: Base-Base interactions energy: -1938.945 where: short stacking energy: -830.413 Base-Backbone interact. energy: -1.452 local terms energy: -824.831296 where: bonds (distance) C4'-P energy: -148.490 bonds (distance) P-C4' energy: -142.505 flat angles C4'-P-C4' energy: -168.559 flat angles P-C4'-P energy: -116.918 tors. eta vs tors. theta energy: -248.359 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2666.875342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.875342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.388035 (E_RNA) where: Base-Base interactions energy: -1895.667 where: short stacking energy: -797.024 Base-Backbone interact. energy: -1.025 local terms energy: -775.696113 where: bonds (distance) C4'-P energy: -145.021 bonds (distance) P-C4' energy: -131.644 flat angles C4'-P-C4' energy: -157.157 flat angles P-C4'-P energy: -99.638 tors. eta vs tors. theta energy: -242.237 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2529.123851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.123851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.820676 (E_RNA) where: Base-Base interactions energy: -1828.165 where: short stacking energy: -766.065 Base-Backbone interact. energy: -1.974 local terms energy: -703.681106 where: bonds (distance) C4'-P energy: -122.969 bonds (distance) P-C4' energy: -123.944 flat angles C4'-P-C4' energy: -144.926 flat angles P-C4'-P energy: -91.864 tors. eta vs tors. theta energy: -219.979 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2460.641713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.641713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.097852 (E_RNA) where: Base-Base interactions energy: -1724.080 where: short stacking energy: -734.793 Base-Backbone interact. energy: 0.405 local terms energy: -741.422449 where: bonds (distance) C4'-P energy: -127.316 bonds (distance) P-C4' energy: -133.045 flat angles C4'-P-C4' energy: -166.541 flat angles P-C4'-P energy: -97.231 tors. eta vs tors. theta energy: -217.288 Dist. restrs. and SS energy: 4.456 (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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2376.141518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.141518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.086896 (E_RNA) where: Base-Base interactions energy: -1690.555 where: short stacking energy: -709.306 Base-Backbone interact. energy: -1.882 local terms energy: -687.650080 where: bonds (distance) C4'-P energy: -108.444 bonds (distance) P-C4' energy: -127.227 flat angles C4'-P-C4' energy: -151.300 flat angles P-C4'-P energy: -94.158 tors. eta vs tors. theta energy: -206.521 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2350.638866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.417523 (E_RNA) where: Base-Base interactions energy: -1641.786 where: short stacking energy: -681.872 Base-Backbone interact. energy: -2.751 local terms energy: -707.880587 where: bonds (distance) C4'-P energy: -142.580 bonds (distance) P-C4' energy: -133.020 flat angles C4'-P-C4' energy: -130.601 flat angles P-C4'-P energy: -93.726 tors. eta vs tors. theta energy: -207.954 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2218.965665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.965665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.587631 (E_RNA) where: Base-Base interactions energy: -1566.277 where: short stacking energy: -648.612 Base-Backbone interact. energy: -1.431 local terms energy: -657.879521 where: bonds (distance) C4'-P energy: -124.897 bonds (distance) P-C4' energy: -120.692 flat angles C4'-P-C4' energy: -122.047 flat angles P-C4'-P energy: -84.069 tors. eta vs tors. theta energy: -206.173 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -2169.698157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.698157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.844208 (E_RNA) where: Base-Base interactions energy: -1540.340 where: short stacking energy: -662.914 Base-Backbone interact. energy: -0.098 local terms energy: -634.406562 where: bonds (distance) C4'-P energy: -106.526 bonds (distance) P-C4' energy: -104.638 flat angles C4'-P-C4' energy: -149.070 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -187.927 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2863.613142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.613142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.704927 (E_RNA) where: Base-Base interactions energy: -2008.625 where: short stacking energy: -864.384 Base-Backbone interact. energy: -1.254 local terms energy: -859.825179 where: bonds (distance) C4'-P energy: -142.561 bonds (distance) P-C4' energy: -150.787 flat angles C4'-P-C4' energy: -177.290 flat angles P-C4'-P energy: -122.972 tors. eta vs tors. theta energy: -266.217 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2784.686930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.686930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.206376 (E_RNA) where: Base-Base interactions energy: -1963.796 where: short stacking energy: -821.869 Base-Backbone interact. energy: -3.684 local terms energy: -823.726784 where: bonds (distance) C4'-P energy: -142.005 bonds (distance) P-C4' energy: -142.886 flat angles C4'-P-C4' energy: -173.689 flat angles P-C4'-P energy: -116.312 tors. eta vs tors. theta energy: -248.835 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2775.116550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.116550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.127154 (E_RNA) where: Base-Base interactions energy: -1970.061 where: short stacking energy: -835.033 Base-Backbone interact. energy: -1.308 local terms energy: -808.757740 where: bonds (distance) C4'-P energy: -135.826 bonds (distance) P-C4' energy: -130.717 flat angles C4'-P-C4' energy: -173.123 flat angles P-C4'-P energy: -108.464 tors. eta vs tors. theta energy: -260.629 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: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2681.920357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.920357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.344160 (E_RNA) where: Base-Base interactions energy: -1885.936 where: short stacking energy: -797.380 Base-Backbone interact. energy: 0.456 local terms energy: -799.864072 where: bonds (distance) C4'-P energy: -141.198 bonds (distance) P-C4' energy: -127.442 flat angles C4'-P-C4' energy: -156.949 flat angles P-C4'-P energy: -125.663 tors. eta vs tors. theta energy: -248.611 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2546.030212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.030212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.453501 (E_RNA) where: Base-Base interactions energy: -1833.440 where: short stacking energy: -758.824 Base-Backbone interact. energy: -0.928 local terms energy: -716.086180 where: bonds (distance) C4'-P energy: -113.417 bonds (distance) P-C4' energy: -126.618 flat angles C4'-P-C4' energy: -150.659 flat angles P-C4'-P energy: -104.875 tors. eta vs tors. theta energy: -220.518 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: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2486.444347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.444347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.031368 (E_RNA) where: Base-Base interactions energy: -1747.345 where: short stacking energy: -737.187 Base-Backbone interact. energy: -5.035 local terms energy: -736.651871 where: bonds (distance) C4'-P energy: -120.837 bonds (distance) P-C4' energy: -136.190 flat angles C4'-P-C4' energy: -153.657 flat angles P-C4'-P energy: -106.720 tors. eta vs tors. theta energy: -219.248 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2371.512939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.512939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.907616 (E_RNA) where: Base-Base interactions energy: -1668.379 where: short stacking energy: -716.535 Base-Backbone interact. energy: 0.505 local terms energy: -709.033546 where: bonds (distance) C4'-P energy: -122.667 bonds (distance) P-C4' energy: -115.526 flat angles C4'-P-C4' energy: -151.589 flat angles P-C4'-P energy: -103.463 tors. eta vs tors. theta energy: -215.787 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2306.710097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.710097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.847980 (E_RNA) where: Base-Base interactions energy: -1638.217 where: short stacking energy: -699.705 Base-Backbone interact. energy: -2.168 local terms energy: -670.463079 where: bonds (distance) C4'-P energy: -124.339 bonds (distance) P-C4' energy: -113.463 flat angles C4'-P-C4' energy: -145.404 flat angles P-C4'-P energy: -87.179 tors. eta vs tors. theta energy: -200.078 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2221.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.827078 (E_RNA) where: Base-Base interactions energy: -1585.848 where: short stacking energy: -647.017 Base-Backbone interact. energy: -1.814 local terms energy: -637.165899 where: bonds (distance) C4'-P energy: -93.104 bonds (distance) P-C4' energy: -118.889 flat angles C4'-P-C4' energy: -141.214 flat angles P-C4'-P energy: -86.736 tors. eta vs tors. theta energy: -197.224 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -2216.691270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.691270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.104152 (E_RNA) where: Base-Base interactions energy: -1570.134 where: short stacking energy: -665.052 Base-Backbone interact. energy: -1.458 local terms energy: -651.512339 where: bonds (distance) C4'-P energy: -101.695 bonds (distance) P-C4' energy: -124.755 flat angles C4'-P-C4' energy: -138.141 flat angles P-C4'-P energy: -87.657 tors. eta vs tors. theta energy: -199.264 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2878.913910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.913910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.496311 (E_RNA) where: Base-Base interactions energy: -2000.482 where: short stacking energy: -880.890 Base-Backbone interact. energy: -2.040 local terms energy: -881.974404 where: bonds (distance) C4'-P energy: -158.185 bonds (distance) P-C4' energy: -155.259 flat angles C4'-P-C4' energy: -181.416 flat angles P-C4'-P energy: -119.821 tors. eta vs tors. theta energy: -267.294 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2776.977034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.977034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.781615 (E_RNA) where: Base-Base interactions energy: -1944.833 where: short stacking energy: -849.230 Base-Backbone interact. energy: -1.193 local terms energy: -840.755580 where: bonds (distance) C4'-P energy: -148.096 bonds (distance) P-C4' energy: -131.372 flat angles C4'-P-C4' energy: -175.174 flat angles P-C4'-P energy: -132.232 tors. eta vs tors. theta energy: -253.881 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2742.085990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.085990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.450607 (E_RNA) where: Base-Base interactions energy: -1954.675 where: short stacking energy: -810.061 Base-Backbone interact. energy: -2.835 local terms energy: -789.940462 where: bonds (distance) C4'-P energy: -141.407 bonds (distance) P-C4' energy: -130.838 flat angles C4'-P-C4' energy: -170.455 flat angles P-C4'-P energy: -103.337 tors. eta vs tors. theta energy: -243.903 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2647.257297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.257297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.937824 (E_RNA) where: Base-Base interactions energy: -1844.818 where: short stacking energy: -787.226 Base-Backbone interact. energy: -1.147 local terms energy: -804.973217 where: bonds (distance) C4'-P energy: -145.012 bonds (distance) P-C4' energy: -129.731 flat angles C4'-P-C4' energy: -173.131 flat angles P-C4'-P energy: -114.563 tors. eta vs tors. theta energy: -242.537 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2573.545482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.545482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.289833 (E_RNA) where: Base-Base interactions energy: -1816.120 where: short stacking energy: -753.513 Base-Backbone interact. energy: -2.286 local terms energy: -758.883962 where: bonds (distance) C4'-P energy: -135.478 bonds (distance) P-C4' energy: -124.046 flat angles C4'-P-C4' energy: -151.359 flat angles P-C4'-P energy: -117.450 tors. eta vs tors. theta energy: -230.552 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2479.017160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.017160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.504350 (E_RNA) where: Base-Base interactions energy: -1734.020 where: short stacking energy: -726.390 Base-Backbone interact. energy: -4.483 local terms energy: -745.001474 where: bonds (distance) C4'-P energy: -137.857 bonds (distance) P-C4' energy: -131.471 flat angles C4'-P-C4' energy: -150.798 flat angles P-C4'-P energy: -94.851 tors. eta vs tors. theta energy: -230.024 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2398.066974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.066974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.066042 (E_RNA) where: Base-Base interactions energy: -1709.205 where: short stacking energy: -731.083 Base-Backbone interact. energy: 1.260 local terms energy: -693.121075 where: bonds (distance) C4'-P energy: -107.375 bonds (distance) P-C4' energy: -115.499 flat angles C4'-P-C4' energy: -156.838 flat angles P-C4'-P energy: -93.525 tors. eta vs tors. theta energy: -219.884 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2275.851301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.851301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.701120 (E_RNA) where: Base-Base interactions energy: -1600.877 where: short stacking energy: -666.119 Base-Backbone interact. energy: -1.880 local terms energy: -679.944150 where: bonds (distance) C4'-P energy: -107.347 bonds (distance) P-C4' energy: -134.578 flat angles C4'-P-C4' energy: -149.044 flat angles P-C4'-P energy: -91.906 tors. eta vs tors. theta energy: -197.068 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2192.672107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.672107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.302328 (E_RNA) where: Base-Base interactions energy: -1547.380 where: short stacking energy: -633.476 Base-Backbone interact. energy: -2.013 local terms energy: -646.909427 where: bonds (distance) C4'-P energy: -106.650 bonds (distance) P-C4' energy: -128.756 flat angles C4'-P-C4' energy: -145.667 flat angles P-C4'-P energy: -83.493 tors. eta vs tors. theta energy: -182.343 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: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -2126.930600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.930600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.690947 (E_RNA) where: Base-Base interactions energy: -1556.836 where: short stacking energy: -619.752 Base-Backbone interact. energy: -2.791 local terms energy: -571.064232 where: bonds (distance) C4'-P energy: -116.253 bonds (distance) P-C4' energy: -89.435 flat angles C4'-P-C4' energy: -135.181 flat angles P-C4'-P energy: -67.803 tors. eta vs tors. theta energy: -162.393 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2876.252446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.252446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.167557 (E_RNA) where: Base-Base interactions energy: -2032.375 where: short stacking energy: -894.454 Base-Backbone interact. energy: -2.885 local terms energy: -846.908452 where: bonds (distance) C4'-P energy: -132.463 bonds (distance) P-C4' energy: -165.009 flat angles C4'-P-C4' energy: -173.882 flat angles P-C4'-P energy: -112.141 tors. eta vs tors. theta energy: -263.413 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2780.676776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.676776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.288727 (E_RNA) where: Base-Base interactions energy: -1980.282 where: short stacking energy: -834.387 Base-Backbone interact. energy: 2.013 local terms energy: -807.019706 where: bonds (distance) C4'-P energy: -132.842 bonds (distance) P-C4' energy: -147.208 flat angles C4'-P-C4' energy: -156.272 flat angles P-C4'-P energy: -116.070 tors. eta vs tors. theta energy: -254.627 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2726.976595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.976595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.368674 (E_RNA) where: Base-Base interactions energy: -1909.702 where: short stacking energy: -822.231 Base-Backbone interact. energy: -1.266 local terms energy: -821.400353 where: bonds (distance) C4'-P energy: -144.567 bonds (distance) P-C4' energy: -146.717 flat angles C4'-P-C4' energy: -165.099 flat angles P-C4'-P energy: -115.150 tors. eta vs tors. theta energy: -249.868 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2646.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.555340 (E_RNA) where: Base-Base interactions energy: -1894.350 where: short stacking energy: -813.156 Base-Backbone interact. energy: -0.645 local terms energy: -756.560115 where: bonds (distance) C4'-P energy: -109.969 bonds (distance) P-C4' energy: -123.406 flat angles C4'-P-C4' energy: -156.705 flat angles P-C4'-P energy: -115.768 tors. eta vs tors. theta energy: -250.711 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2542.238319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.238319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.486192 (E_RNA) where: Base-Base interactions energy: -1817.661 where: short stacking energy: -756.373 Base-Backbone interact. energy: -3.018 local terms energy: -725.806656 where: bonds (distance) C4'-P energy: -126.417 bonds (distance) P-C4' energy: -132.679 flat angles C4'-P-C4' energy: -155.041 flat angles P-C4'-P energy: -96.815 tors. eta vs tors. theta energy: -214.854 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2450.154951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.154951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.462899 (E_RNA) where: Base-Base interactions energy: -1738.677 where: short stacking energy: -743.491 Base-Backbone interact. energy: 5.464 local terms energy: -721.250068 where: bonds (distance) C4'-P energy: -126.707 bonds (distance) P-C4' energy: -133.178 flat angles C4'-P-C4' energy: -154.446 flat angles P-C4'-P energy: -93.509 tors. eta vs tors. theta energy: -213.410 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2420.032832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.032832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.922466 (E_RNA) where: Base-Base interactions energy: -1711.582 where: short stacking energy: -730.843 Base-Backbone interact. energy: -2.353 local terms energy: -708.987219 where: bonds (distance) C4'-P energy: -118.072 bonds (distance) P-C4' energy: -126.042 flat angles C4'-P-C4' energy: -152.440 flat angles P-C4'-P energy: -94.328 tors. eta vs tors. theta energy: -218.105 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2271.066742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.066742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.765597 (E_RNA) where: Base-Base interactions energy: -1589.460 where: short stacking energy: -651.772 Base-Backbone interact. energy: -2.997 local terms energy: -682.309330 where: bonds (distance) C4'-P energy: -118.095 bonds (distance) P-C4' energy: -118.978 flat angles C4'-P-C4' energy: -161.013 flat angles P-C4'-P energy: -97.487 tors. eta vs tors. theta energy: -186.736 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2236.839264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.839264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.483841 (E_RNA) where: Base-Base interactions energy: -1598.959 where: short stacking energy: -655.675 Base-Backbone interact. energy: 3.315 local terms energy: -646.840529 where: bonds (distance) C4'-P energy: -121.313 bonds (distance) P-C4' energy: -111.804 flat angles C4'-P-C4' energy: -136.516 flat angles P-C4'-P energy: -83.748 tors. eta vs tors. theta energy: -193.459 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -2102.727339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.727339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.862314 (E_RNA) where: Base-Base interactions energy: -1503.729 where: short stacking energy: -619.445 Base-Backbone interact. energy: -2.859 local terms energy: -606.274997 where: bonds (distance) C4'-P energy: -113.503 bonds (distance) P-C4' energy: -112.998 flat angles C4'-P-C4' energy: -120.633 flat angles P-C4'-P energy: -90.067 tors. eta vs tors. theta energy: -169.073 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2844.188860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.188860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.624188 (E_RNA) where: Base-Base interactions energy: -2009.664 where: short stacking energy: -877.966 Base-Backbone interact. energy: -3.466 local terms energy: -837.494104 where: bonds (distance) C4'-P energy: -137.044 bonds (distance) P-C4' energy: -146.376 flat angles C4'-P-C4' energy: -174.818 flat angles P-C4'-P energy: -112.200 tors. eta vs tors. theta energy: -267.056 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2802.737141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.737141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.632647 (E_RNA) where: Base-Base interactions energy: -1994.312 where: short stacking energy: -853.970 Base-Backbone interact. energy: -1.083 local terms energy: -814.238228 where: bonds (distance) C4'-P energy: -126.760 bonds (distance) P-C4' energy: -161.509 flat angles C4'-P-C4' energy: -155.356 flat angles P-C4'-P energy: -120.723 tors. eta vs tors. theta energy: -249.890 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2750.266092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.266092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.619178 (E_RNA) where: Base-Base interactions energy: -1934.742 where: short stacking energy: -814.352 Base-Backbone interact. energy: -3.581 local terms energy: -817.296000 where: bonds (distance) C4'-P energy: -137.918 bonds (distance) P-C4' energy: -136.588 flat angles C4'-P-C4' energy: -180.169 flat angles P-C4'-P energy: -119.258 tors. eta vs tors. theta energy: -243.363 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2661.176299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.176299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.895178 (E_RNA) where: Base-Base interactions energy: -1876.657 where: short stacking energy: -814.849 Base-Backbone interact. energy: -0.511 local terms energy: -787.727141 where: bonds (distance) C4'-P energy: -135.512 bonds (distance) P-C4' energy: -135.142 flat angles C4'-P-C4' energy: -167.734 flat angles P-C4'-P energy: -112.877 tors. eta vs tors. theta energy: -236.462 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2554.400110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.400110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.483812 (E_RNA) where: Base-Base interactions energy: -1795.300 where: short stacking energy: -736.716 Base-Backbone interact. energy: -0.344 local terms energy: -763.840255 where: bonds (distance) C4'-P energy: -128.710 bonds (distance) P-C4' energy: -142.144 flat angles C4'-P-C4' energy: -161.923 flat angles P-C4'-P energy: -109.035 tors. eta vs tors. theta energy: -222.029 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2494.441883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.441883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.073815 (E_RNA) where: Base-Base interactions energy: -1775.095 where: short stacking energy: -766.390 Base-Backbone interact. energy: -0.653 local terms energy: -724.325456 where: bonds (distance) C4'-P energy: -122.527 bonds (distance) P-C4' energy: -120.399 flat angles C4'-P-C4' energy: -152.021 flat angles P-C4'-P energy: -103.471 tors. eta vs tors. theta energy: -225.908 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2403.357129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.357129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.895133 (E_RNA) where: Base-Base interactions energy: -1683.674 where: short stacking energy: -716.671 Base-Backbone interact. energy: 0.694 local terms energy: -723.915383 where: bonds (distance) C4'-P energy: -127.427 bonds (distance) P-C4' energy: -133.833 flat angles C4'-P-C4' energy: -147.622 flat angles P-C4'-P energy: -101.473 tors. eta vs tors. theta energy: -213.561 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2304.013736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.013736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.607910 (E_RNA) where: Base-Base interactions energy: -1668.119 where: short stacking energy: -697.813 Base-Backbone interact. energy: -0.160 local terms energy: -643.328386 where: bonds (distance) C4'-P energy: -92.186 bonds (distance) P-C4' energy: -130.526 flat angles C4'-P-C4' energy: -142.355 flat angles P-C4'-P energy: -78.765 tors. eta vs tors. theta energy: -199.496 Dist. restrs. and SS energy: 7.594 (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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -2209.173514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.173514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.608358 (E_RNA) where: Base-Base interactions energy: -1557.998 where: short stacking energy: -666.471 Base-Backbone interact. energy: 0.879 local terms energy: -657.489748 where: bonds (distance) C4'-P energy: -118.587 bonds (distance) P-C4' energy: -115.534 flat angles C4'-P-C4' energy: -142.311 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -199.700 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -2136.024863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.024863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.108067 (E_RNA) where: Base-Base interactions energy: -1521.650 where: short stacking energy: -606.337 Base-Backbone interact. energy: 1.680 local terms energy: -619.137466 where: bonds (distance) C4'-P energy: -96.697 bonds (distance) P-C4' energy: -125.835 flat angles C4'-P-C4' energy: -153.110 flat angles P-C4'-P energy: -63.958 tors. eta vs tors. theta energy: -179.538 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2854.640567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.640567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.979647 (E_RNA) where: Base-Base interactions energy: -2000.409 where: short stacking energy: -854.523 Base-Backbone interact. energy: -4.191 local terms energy: -855.379746 where: bonds (distance) C4'-P energy: -146.881 bonds (distance) P-C4' energy: -150.857 flat angles C4'-P-C4' energy: -171.474 flat angles P-C4'-P energy: -123.333 tors. eta vs tors. theta energy: -262.835 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2791.031634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.031634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.803026 (E_RNA) where: Base-Base interactions energy: -1958.744 where: short stacking energy: -844.882 Base-Backbone interact. energy: -1.443 local terms energy: -836.616065 where: bonds (distance) C4'-P energy: -139.133 bonds (distance) P-C4' energy: -145.836 flat angles C4'-P-C4' energy: -172.012 flat angles P-C4'-P energy: -125.112 tors. eta vs tors. theta energy: -254.522 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2764.176704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.176704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.613534 (E_RNA) where: Base-Base interactions energy: -1951.994 where: short stacking energy: -809.996 Base-Backbone interact. energy: -1.708 local terms energy: -813.911756 where: bonds (distance) C4'-P energy: -145.764 bonds (distance) P-C4' energy: -132.604 flat angles C4'-P-C4' energy: -167.406 flat angles P-C4'-P energy: -115.422 tors. eta vs tors. theta energy: -252.715 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2632.217274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.217274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.482934 (E_RNA) where: Base-Base interactions energy: -1861.332 where: short stacking energy: -796.301 Base-Backbone interact. energy: -3.257 local terms energy: -770.894341 where: bonds (distance) C4'-P energy: -128.947 bonds (distance) P-C4' energy: -122.603 flat angles C4'-P-C4' energy: -160.810 flat angles P-C4'-P energy: -114.460 tors. eta vs tors. theta energy: -244.074 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2593.605479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.605479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.887491 (E_RNA) where: Base-Base interactions energy: -1853.083 where: short stacking energy: -748.056 Base-Backbone interact. energy: 2.693 local terms energy: -745.496917 where: bonds (distance) C4'-P energy: -129.612 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -161.120 flat angles P-C4'-P energy: -103.465 tors. eta vs tors. theta energy: -216.620 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2449.722922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.722922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.529659 (E_RNA) where: Base-Base interactions energy: -1728.372 where: short stacking energy: -735.782 Base-Backbone interact. energy: -4.380 local terms energy: -719.776701 where: bonds (distance) C4'-P energy: -131.930 bonds (distance) P-C4' energy: -131.729 flat angles C4'-P-C4' energy: -145.215 flat angles P-C4'-P energy: -86.622 tors. eta vs tors. theta energy: -224.281 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2416.359622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.359622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.805953 (E_RNA) where: Base-Base interactions energy: -1723.813 where: short stacking energy: -725.675 Base-Backbone interact. energy: 0.122 local terms energy: -695.115749 where: bonds (distance) C4'-P energy: -118.246 bonds (distance) P-C4' energy: -129.857 flat angles C4'-P-C4' energy: -139.932 flat angles P-C4'-P energy: -89.678 tors. eta vs tors. theta energy: -217.403 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: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2275.855032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.855032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.511038 (E_RNA) where: Base-Base interactions energy: -1634.569 where: short stacking energy: -674.666 Base-Backbone interact. energy: -1.606 local terms energy: -647.336762 where: bonds (distance) C4'-P energy: -101.422 bonds (distance) P-C4' energy: -113.532 flat angles C4'-P-C4' energy: -143.766 flat angles P-C4'-P energy: -86.842 tors. eta vs tors. theta energy: -201.775 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2228.220935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.220935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.860232 (E_RNA) where: Base-Base interactions energy: -1601.838 where: short stacking energy: -679.521 Base-Backbone interact. energy: -0.968 local terms energy: -628.053963 where: bonds (distance) C4'-P energy: -98.096 bonds (distance) P-C4' energy: -114.083 flat angles C4'-P-C4' energy: -132.329 flat angles P-C4'-P energy: -85.439 tors. eta vs tors. theta energy: -198.108 Dist. restrs. and SS energy: 2.639 (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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -2115.913551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.913551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.572589 (E_RNA) where: Base-Base interactions energy: -1511.781 where: short stacking energy: -618.470 Base-Backbone interact. energy: 0.929 local terms energy: -617.720905 where: bonds (distance) C4'-P energy: -119.485 bonds (distance) P-C4' energy: -119.430 flat angles C4'-P-C4' energy: -142.170 flat angles P-C4'-P energy: -77.415 tors. eta vs tors. theta energy: -159.221 Dist. restrs. and SS energy: 12.659 (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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2861.046400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.046400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.018856 (E_RNA) where: Base-Base interactions energy: -1986.159 where: short stacking energy: -850.736 Base-Backbone interact. energy: -1.319 local terms energy: -879.540709 where: bonds (distance) C4'-P energy: -155.704 bonds (distance) P-C4' energy: -149.105 flat angles C4'-P-C4' energy: -181.407 flat angles P-C4'-P energy: -122.058 tors. eta vs tors. theta energy: -271.266 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2780.280852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.280852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.139993 (E_RNA) where: Base-Base interactions energy: -1987.299 where: short stacking energy: -846.916 Base-Backbone interact. energy: 2.118 local terms energy: -800.958845 where: bonds (distance) C4'-P energy: -137.788 bonds (distance) P-C4' energy: -127.233 flat angles C4'-P-C4' energy: -174.876 flat angles P-C4'-P energy: -105.324 tors. eta vs tors. theta energy: -255.738 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2745.379212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.379212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.479312 (E_RNA) where: Base-Base interactions energy: -1954.624 where: short stacking energy: -819.144 Base-Backbone interact. energy: -3.480 local terms energy: -789.374988 where: bonds (distance) C4'-P energy: -139.418 bonds (distance) P-C4' energy: -147.178 flat angles C4'-P-C4' energy: -162.626 flat angles P-C4'-P energy: -89.110 tors. eta vs tors. theta energy: -251.044 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2670.407868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.407868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.285405 (E_RNA) where: Base-Base interactions energy: -1893.235 where: short stacking energy: -816.544 Base-Backbone interact. energy: -1.310 local terms energy: -779.740597 where: bonds (distance) C4'-P energy: -140.223 bonds (distance) P-C4' energy: -143.203 flat angles C4'-P-C4' energy: -159.715 flat angles P-C4'-P energy: -94.524 tors. eta vs tors. theta energy: -242.077 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2585.729088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.729088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.255170 (E_RNA) where: Base-Base interactions energy: -1830.643 where: short stacking energy: -779.395 Base-Backbone interact. energy: -2.245 local terms energy: -756.367658 where: bonds (distance) C4'-P energy: -134.417 bonds (distance) P-C4' energy: -136.682 flat angles C4'-P-C4' energy: -156.838 flat angles P-C4'-P energy: -101.149 tors. eta vs tors. theta energy: -227.282 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2479.725213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.725213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.637833 (E_RNA) where: Base-Base interactions energy: -1740.429 where: short stacking energy: -731.996 Base-Backbone interact. energy: -1.752 local terms energy: -741.456134 where: bonds (distance) C4'-P energy: -121.657 bonds (distance) P-C4' energy: -128.458 flat angles C4'-P-C4' energy: -157.987 flat angles P-C4'-P energy: -110.571 tors. eta vs tors. theta energy: -222.784 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2492.647722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.647722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.396114 (E_RNA) where: Base-Base interactions energy: -1733.877 where: short stacking energy: -745.828 Base-Backbone interact. energy: -1.543 local terms energy: -761.976151 where: bonds (distance) C4'-P energy: -129.315 bonds (distance) P-C4' energy: -134.268 flat angles C4'-P-C4' energy: -156.133 flat angles P-C4'-P energy: -110.645 tors. eta vs tors. theta energy: -231.615 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2308.568081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.568081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.240591 (E_RNA) where: Base-Base interactions energy: -1622.544 where: short stacking energy: -688.677 Base-Backbone interact. energy: -0.360 local terms energy: -694.336319 where: bonds (distance) C4'-P energy: -122.033 bonds (distance) P-C4' energy: -123.017 flat angles C4'-P-C4' energy: -146.408 flat angles P-C4'-P energy: -95.048 tors. eta vs tors. theta energy: -207.830 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -2269.276239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.276239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.388924 (E_RNA) where: Base-Base interactions energy: -1610.723 where: short stacking energy: -677.890 Base-Backbone interact. energy: -1.221 local terms energy: -666.445234 where: bonds (distance) C4'-P energy: -114.965 bonds (distance) P-C4' energy: -117.015 flat angles C4'-P-C4' energy: -160.755 flat angles P-C4'-P energy: -88.131 tors. eta vs tors. theta energy: -185.580 Dist. restrs. and SS energy: 9.113 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -2102.157933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.157933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.345619 (E_RNA) where: Base-Base interactions energy: -1485.551 where: short stacking energy: -612.672 Base-Backbone interact. energy: -1.175 local terms energy: -620.618909 where: bonds (distance) C4'-P energy: -99.843 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -140.127 flat angles P-C4'-P energy: -91.943 tors. eta vs tors. theta energy: -172.182 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2884.438293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.438293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.131602 (E_RNA) where: Base-Base interactions energy: -2045.375 where: short stacking energy: -900.215 Base-Backbone interact. energy: -0.441 local terms energy: -844.315158 where: bonds (distance) C4'-P energy: -134.481 bonds (distance) P-C4' energy: -152.268 flat angles C4'-P-C4' energy: -176.165 flat angles P-C4'-P energy: -115.332 tors. eta vs tors. theta energy: -266.068 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: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2811.994796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.994796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.357667 (E_RNA) where: Base-Base interactions energy: -1966.045 where: short stacking energy: -837.839 Base-Backbone interact. energy: -1.271 local terms energy: -851.042517 where: bonds (distance) C4'-P energy: -123.539 bonds (distance) P-C4' energy: -168.357 flat angles C4'-P-C4' energy: -176.704 flat angles P-C4'-P energy: -121.002 tors. eta vs tors. theta energy: -261.440 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2745.495204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.495204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.874290 (E_RNA) where: Base-Base interactions energy: -1934.987 where: short stacking energy: -810.069 Base-Backbone interact. energy: -3.293 local terms energy: -812.594930 where: bonds (distance) C4'-P energy: -143.075 bonds (distance) P-C4' energy: -137.034 flat angles C4'-P-C4' energy: -167.676 flat angles P-C4'-P energy: -123.088 tors. eta vs tors. theta energy: -241.721 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2643.578034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.578034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.602168 (E_RNA) where: Base-Base interactions energy: -1876.239 where: short stacking energy: -790.262 Base-Backbone interact. energy: 1.404 local terms energy: -772.766356 where: bonds (distance) C4'-P energy: -127.634 bonds (distance) P-C4' energy: -138.183 flat angles C4'-P-C4' energy: -155.867 flat angles P-C4'-P energy: -113.394 tors. eta vs tors. theta energy: -237.688 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2576.148051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.148051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.163051 (E_RNA) where: Base-Base interactions energy: -1807.535 where: short stacking energy: -774.684 Base-Backbone interact. energy: -0.508 local terms energy: -770.120071 where: bonds (distance) C4'-P energy: -124.941 bonds (distance) P-C4' energy: -132.933 flat angles C4'-P-C4' energy: -170.343 flat angles P-C4'-P energy: -111.530 tors. eta vs tors. theta energy: -230.372 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2480.432150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.432150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.656615 (E_RNA) where: Base-Base interactions energy: -1768.491 where: short stacking energy: -724.281 Base-Backbone interact. energy: -3.384 local terms energy: -711.782022 where: bonds (distance) C4'-P energy: -123.362 bonds (distance) P-C4' energy: -123.183 flat angles C4'-P-C4' energy: -146.999 flat angles P-C4'-P energy: -93.241 tors. eta vs tors. theta energy: -224.998 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2422.222764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.222764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.342803 (E_RNA) where: Base-Base interactions energy: -1681.848 where: short stacking energy: -704.847 Base-Backbone interact. energy: -0.161 local terms energy: -743.333646 where: bonds (distance) C4'-P energy: -129.554 bonds (distance) P-C4' energy: -131.239 flat angles C4'-P-C4' energy: -154.019 flat angles P-C4'-P energy: -98.258 tors. eta vs tors. theta energy: -230.263 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2320.645151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.645151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.632545 (E_RNA) where: Base-Base interactions energy: -1634.805 where: short stacking energy: -680.978 Base-Backbone interact. energy: 2.342 local terms energy: -698.168869 where: bonds (distance) C4'-P energy: -115.946 bonds (distance) P-C4' energy: -121.389 flat angles C4'-P-C4' energy: -158.659 flat angles P-C4'-P energy: -94.866 tors. eta vs tors. theta energy: -207.309 Dist. restrs. and SS energy: 9.987 (S_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: -2261.096188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.096188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.996978 (E_RNA) where: Base-Base interactions energy: -1603.958 where: short stacking energy: -688.446 Base-Backbone interact. energy: -2.681 local terms energy: -661.357993 where: bonds (distance) C4'-P energy: -114.815 bonds (distance) P-C4' energy: -114.952 flat angles C4'-P-C4' energy: -133.298 flat angles P-C4'-P energy: -94.009 tors. eta vs tors. theta energy: -204.284 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -2066.736176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.736176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.520275 (E_RNA) where: Base-Base interactions energy: -1499.624 where: short stacking energy: -608.443 Base-Backbone interact. energy: -0.159 local terms energy: -575.737648 where: bonds (distance) C4'-P energy: -105.225 bonds (distance) P-C4' energy: -95.767 flat angles C4'-P-C4' energy: -134.932 flat angles P-C4'-P energy: -73.092 tors. eta vs tors. theta energy: -166.721 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2877.712248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.712248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.013436 (E_RNA) where: Base-Base interactions energy: -2024.046 where: short stacking energy: -874.731 Base-Backbone interact. energy: -1.990 local terms energy: -857.977304 where: bonds (distance) C4'-P energy: -134.378 bonds (distance) P-C4' energy: -154.820 flat angles C4'-P-C4' energy: -170.051 flat angles P-C4'-P energy: -134.544 tors. eta vs tors. theta energy: -264.184 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2830.895442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.895442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.936027 (E_RNA) where: Base-Base interactions energy: -1993.534 where: short stacking energy: -850.901 Base-Backbone interact. energy: -1.080 local terms energy: -843.321685 where: bonds (distance) C4'-P energy: -139.070 bonds (distance) P-C4' energy: -153.202 flat angles C4'-P-C4' energy: -178.859 flat angles P-C4'-P energy: -109.992 tors. eta vs tors. theta energy: -262.199 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2722.512165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.512165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.896791 (E_RNA) where: Base-Base interactions energy: -1926.118 where: short stacking energy: -815.754 Base-Backbone interact. energy: -2.502 local terms energy: -799.277294 where: bonds (distance) C4'-P energy: -139.208 bonds (distance) P-C4' energy: -146.098 flat angles C4'-P-C4' energy: -162.032 flat angles P-C4'-P energy: -111.304 tors. eta vs tors. theta energy: -240.635 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2648.757005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.757005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.094567 (E_RNA) where: Base-Base interactions energy: -1857.218 where: short stacking energy: -790.566 Base-Backbone interact. energy: -1.689 local terms energy: -793.187360 where: bonds (distance) C4'-P energy: -130.957 bonds (distance) P-C4' energy: -143.554 flat angles C4'-P-C4' energy: -166.725 flat angles P-C4'-P energy: -104.639 tors. eta vs tors. theta energy: -247.312 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2593.633580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.633580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.588656 (E_RNA) where: Base-Base interactions energy: -1850.451 where: short stacking energy: -785.976 Base-Backbone interact. energy: 1.518 local terms energy: -747.655608 where: bonds (distance) C4'-P energy: -136.048 bonds (distance) P-C4' energy: -134.202 flat angles C4'-P-C4' energy: -163.185 flat angles P-C4'-P energy: -89.673 tors. eta vs tors. theta energy: -224.548 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2487.577464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.577464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.594121 (E_RNA) where: Base-Base interactions energy: -1749.238 where: short stacking energy: -747.503 Base-Backbone interact. energy: -4.366 local terms energy: -735.990037 where: bonds (distance) C4'-P energy: -136.632 bonds (distance) P-C4' energy: -121.888 flat angles C4'-P-C4' energy: -148.610 flat angles P-C4'-P energy: -99.908 tors. eta vs tors. theta energy: -228.952 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2397.421929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.421929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.955037 (E_RNA) where: Base-Base interactions energy: -1669.751 where: short stacking energy: -714.010 Base-Backbone interact. energy: -2.385 local terms energy: -728.819308 where: bonds (distance) C4'-P energy: -128.115 bonds (distance) P-C4' energy: -126.876 flat angles C4'-P-C4' energy: -156.516 flat angles P-C4'-P energy: -101.258 tors. eta vs tors. theta energy: -216.054 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2287.234732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.234732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.626133 (E_RNA) where: Base-Base interactions energy: -1625.033 where: short stacking energy: -679.095 Base-Backbone interact. energy: -0.940 local terms energy: -667.653203 where: bonds (distance) C4'-P energy: -122.903 bonds (distance) P-C4' energy: -132.522 flat angles C4'-P-C4' energy: -133.004 flat angles P-C4'-P energy: -91.669 tors. eta vs tors. theta energy: -187.555 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2287.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.485904 (E_RNA) where: Base-Base interactions energy: -1631.368 where: short stacking energy: -668.059 Base-Backbone interact. energy: -1.142 local terms energy: -661.975884 where: bonds (distance) C4'-P energy: -101.669 bonds (distance) P-C4' energy: -115.399 flat angles C4'-P-C4' energy: -139.938 flat angles P-C4'-P energy: -92.682 tors. eta vs tors. theta energy: -212.289 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -2119.136467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.136467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.485256 (E_RNA) where: Base-Base interactions energy: -1526.363 where: short stacking energy: -595.618 Base-Backbone interact. energy: -2.246 local terms energy: -596.876703 where: bonds (distance) C4'-P energy: -113.923 bonds (distance) P-C4' energy: -102.923 flat angles C4'-P-C4' energy: -138.838 flat angles P-C4'-P energy: -75.794 tors. eta vs tors. theta energy: -165.399 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2902.891323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.891323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.764146 (E_RNA) where: Base-Base interactions energy: -2057.342 where: short stacking energy: -884.517 Base-Backbone interact. energy: -1.247 local terms energy: -850.174877 where: bonds (distance) C4'-P energy: -147.189 bonds (distance) P-C4' energy: -139.820 flat angles C4'-P-C4' energy: -179.724 flat angles P-C4'-P energy: -126.760 tors. eta vs tors. theta energy: -256.682 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2835.770028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.770028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.741633 (E_RNA) where: Base-Base interactions energy: -1996.538 where: short stacking energy: -870.704 Base-Backbone interact. energy: -1.535 local terms energy: -843.669132 where: bonds (distance) C4'-P energy: -139.807 bonds (distance) P-C4' energy: -140.521 flat angles C4'-P-C4' energy: -180.961 flat angles P-C4'-P energy: -120.342 tors. eta vs tors. theta energy: -262.038 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2733.865051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.865051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.684746 (E_RNA) where: Base-Base interactions energy: -1954.058 where: short stacking energy: -806.631 Base-Backbone interact. energy: -1.018 local terms energy: -783.608818 where: bonds (distance) C4'-P energy: -144.544 bonds (distance) P-C4' energy: -123.189 flat angles C4'-P-C4' energy: -162.625 flat angles P-C4'-P energy: -108.739 tors. eta vs tors. theta energy: -244.513 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2672.311966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.311966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.111176 (E_RNA) where: Base-Base interactions energy: -1861.687 where: short stacking energy: -803.875 Base-Backbone interact. energy: -1.593 local terms energy: -813.831098 where: bonds (distance) C4'-P energy: -138.189 bonds (distance) P-C4' energy: -149.698 flat angles C4'-P-C4' energy: -159.823 flat angles P-C4'-P energy: -116.688 tors. eta vs tors. theta energy: -249.433 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2550.282113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.282113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.449150 (E_RNA) where: Base-Base interactions energy: -1813.799 where: short stacking energy: -760.506 Base-Backbone interact. energy: -2.250 local terms energy: -736.399750 where: bonds (distance) C4'-P energy: -138.186 bonds (distance) P-C4' energy: -137.057 flat angles C4'-P-C4' energy: -152.162 flat angles P-C4'-P energy: -93.218 tors. eta vs tors. theta energy: -215.776 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2544.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.314416 (E_RNA) where: Base-Base interactions energy: -1772.301 where: short stacking energy: -760.443 Base-Backbone interact. energy: -1.446 local terms energy: -773.567102 where: bonds (distance) C4'-P energy: -123.459 bonds (distance) P-C4' energy: -146.914 flat angles C4'-P-C4' energy: -159.322 flat angles P-C4'-P energy: -106.040 tors. eta vs tors. theta energy: -237.833 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2337.659852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.659852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.103125 (E_RNA) where: Base-Base interactions energy: -1675.817 where: short stacking energy: -698.472 Base-Backbone interact. energy: 3.844 local terms energy: -673.130325 where: bonds (distance) C4'-P energy: -101.644 bonds (distance) P-C4' energy: -134.418 flat angles C4'-P-C4' energy: -154.304 flat angles P-C4'-P energy: -87.449 tors. eta vs tors. theta energy: -195.316 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2357.819397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.819397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.263777 (E_RNA) where: Base-Base interactions energy: -1657.203 where: short stacking energy: -689.428 Base-Backbone interact. energy: 3.806 local terms energy: -709.866827 where: bonds (distance) C4'-P energy: -143.238 bonds (distance) P-C4' energy: -127.206 flat angles C4'-P-C4' energy: -148.097 flat angles P-C4'-P energy: -81.365 tors. eta vs tors. theta energy: -209.961 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2236.934222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.934222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.353225 (E_RNA) where: Base-Base interactions energy: -1603.672 where: short stacking energy: -644.905 Base-Backbone interact. energy: 0.122 local terms energy: -638.803247 where: bonds (distance) C4'-P energy: -100.265 bonds (distance) P-C4' energy: -108.115 flat angles C4'-P-C4' energy: -152.863 flat angles P-C4'-P energy: -82.569 tors. eta vs tors. theta energy: -194.992 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -2044.673355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.673355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.565868 (E_RNA) where: Base-Base interactions energy: -1446.857 where: short stacking energy: -580.138 Base-Backbone interact. energy: 2.810 local terms energy: -608.518574 where: bonds (distance) C4'-P energy: -118.424 bonds (distance) P-C4' energy: -109.837 flat angles C4'-P-C4' energy: -131.815 flat angles P-C4'-P energy: -83.216 tors. eta vs tors. theta energy: -165.227 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2891.498969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.498969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.195600 (E_RNA) where: Base-Base interactions energy: -2011.158 where: short stacking energy: -894.751 Base-Backbone interact. energy: -3.363 local terms energy: -882.675001 where: bonds (distance) C4'-P energy: -144.766 bonds (distance) P-C4' energy: -154.796 flat angles C4'-P-C4' energy: -189.445 flat angles P-C4'-P energy: -123.073 tors. eta vs tors. theta energy: -270.595 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2783.626825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.626825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.521764 (E_RNA) where: Base-Base interactions energy: -1940.530 where: short stacking energy: -826.683 Base-Backbone interact. energy: -2.253 local terms energy: -847.738703 where: bonds (distance) C4'-P energy: -145.106 bonds (distance) P-C4' energy: -148.880 flat angles C4'-P-C4' energy: -177.881 flat angles P-C4'-P energy: -115.406 tors. eta vs tors. theta energy: -260.467 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2711.667517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.667517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.918040 (E_RNA) where: Base-Base interactions energy: -1925.252 where: short stacking energy: -827.148 Base-Backbone interact. energy: -2.702 local terms energy: -790.964883 where: bonds (distance) C4'-P energy: -124.325 bonds (distance) P-C4' energy: -146.600 flat angles C4'-P-C4' energy: -165.561 flat angles P-C4'-P energy: -111.243 tors. eta vs tors. theta energy: -243.237 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2628.166326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.166326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.566446 (E_RNA) where: Base-Base interactions energy: -1841.774 where: short stacking energy: -793.792 Base-Backbone interact. energy: -0.386 local terms energy: -789.407040 where: bonds (distance) C4'-P energy: -133.921 bonds (distance) P-C4' energy: -139.914 flat angles C4'-P-C4' energy: -172.807 flat angles P-C4'-P energy: -105.317 tors. eta vs tors. theta energy: -237.450 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2571.522289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.522289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.535010 (E_RNA) where: Base-Base interactions energy: -1822.725 where: short stacking energy: -769.560 Base-Backbone interact. energy: -1.969 local terms energy: -749.840929 where: bonds (distance) C4'-P energy: -134.713 bonds (distance) P-C4' energy: -141.766 flat angles C4'-P-C4' energy: -154.259 flat angles P-C4'-P energy: -96.189 tors. eta vs tors. theta energy: -222.913 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2458.417511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.417511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.907757 (E_RNA) where: Base-Base interactions energy: -1739.513 where: short stacking energy: -744.404 Base-Backbone interact. energy: 0.752 local terms energy: -724.146556 where: bonds (distance) C4'-P energy: -121.378 bonds (distance) P-C4' energy: -120.149 flat angles C4'-P-C4' energy: -159.090 flat angles P-C4'-P energy: -100.976 tors. eta vs tors. theta energy: -222.554 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2372.944260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.944260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.380916 (E_RNA) where: Base-Base interactions energy: -1667.653 where: short stacking energy: -691.136 Base-Backbone interact. energy: -2.663 local terms energy: -710.065795 where: bonds (distance) C4'-P energy: -136.221 bonds (distance) P-C4' energy: -119.378 flat angles C4'-P-C4' energy: -152.865 flat angles P-C4'-P energy: -100.421 tors. eta vs tors. theta energy: -201.181 Dist. restrs. and SS energy: 7.437 (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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2376.127110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.127110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.544856 (E_RNA) where: Base-Base interactions energy: -1667.855 where: short stacking energy: -700.585 Base-Backbone interact. energy: -4.318 local terms energy: -708.372034 where: bonds (distance) C4'-P energy: -121.162 bonds (distance) P-C4' energy: -130.693 flat angles C4'-P-C4' energy: -145.128 flat angles P-C4'-P energy: -100.178 tors. eta vs tors. theta energy: -211.211 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2246.844650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.844650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.292293 (E_RNA) where: Base-Base interactions energy: -1602.745 where: short stacking energy: -665.492 Base-Backbone interact. energy: -3.512 local terms energy: -645.034665 where: bonds (distance) C4'-P energy: -119.587 bonds (distance) P-C4' energy: -111.934 flat angles C4'-P-C4' energy: -144.820 flat angles P-C4'-P energy: -67.872 tors. eta vs tors. theta energy: -200.823 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -2081.350163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.350163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.087867 (E_RNA) where: Base-Base interactions energy: -1525.326 where: short stacking energy: -605.307 Base-Backbone interact. energy: 1.294 local terms energy: -568.056163 where: bonds (distance) C4'-P energy: -84.938 bonds (distance) P-C4' energy: -116.043 flat angles C4'-P-C4' energy: -123.791 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -167.887 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2849.356368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.356368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.146086 (E_RNA) where: Base-Base interactions energy: -2004.295 where: short stacking energy: -855.471 Base-Backbone interact. energy: -0.774 local terms energy: -850.076469 where: bonds (distance) C4'-P energy: -149.237 bonds (distance) P-C4' energy: -141.759 flat angles C4'-P-C4' energy: -176.591 flat angles P-C4'-P energy: -129.136 tors. eta vs tors. theta energy: -253.354 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2838.141637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.766325 (E_RNA) where: Base-Base interactions energy: -1991.559 where: short stacking energy: -869.890 Base-Backbone interact. energy: -1.100 local terms energy: -851.107168 where: bonds (distance) C4'-P energy: -144.344 bonds (distance) P-C4' energy: -154.462 flat angles C4'-P-C4' energy: -179.972 flat angles P-C4'-P energy: -107.190 tors. eta vs tors. theta energy: -265.139 Dist. restrs. and SS energy: 5.625 (S_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: 194 Temperature: 1.000000 Total energy: -2756.619508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.619508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.205713 (E_RNA) where: Base-Base interactions energy: -1934.581 where: short stacking energy: -811.709 Base-Backbone interact. energy: 3.369 local terms energy: -830.993984 where: bonds (distance) C4'-P energy: -141.168 bonds (distance) P-C4' energy: -142.901 flat angles C4'-P-C4' energy: -175.795 flat angles P-C4'-P energy: -113.700 tors. eta vs tors. theta energy: -257.430 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2660.949880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.949880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.953362 (E_RNA) where: Base-Base interactions energy: -1868.669 where: short stacking energy: -802.223 Base-Backbone interact. energy: -2.424 local terms energy: -795.860346 where: bonds (distance) C4'-P energy: -146.329 bonds (distance) P-C4' energy: -144.302 flat angles C4'-P-C4' energy: -163.025 flat angles P-C4'-P energy: -107.599 tors. eta vs tors. theta energy: -234.606 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2617.529387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.529387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.400281 (E_RNA) where: Base-Base interactions energy: -1849.940 where: short stacking energy: -790.143 Base-Backbone interact. energy: 0.827 local terms energy: -772.286566 where: bonds (distance) C4'-P energy: -126.704 bonds (distance) P-C4' energy: -134.679 flat angles C4'-P-C4' energy: -168.785 flat angles P-C4'-P energy: -103.158 tors. eta vs tors. theta energy: -238.961 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2522.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.546710 (E_RNA) where: Base-Base interactions energy: -1758.094 where: short stacking energy: -758.567 Base-Backbone interact. energy: -0.429 local terms energy: -767.024250 where: bonds (distance) C4'-P energy: -136.510 bonds (distance) P-C4' energy: -131.582 flat angles C4'-P-C4' energy: -158.962 flat angles P-C4'-P energy: -96.636 tors. eta vs tors. theta energy: -243.334 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2398.463131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.463131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.887272 (E_RNA) where: Base-Base interactions energy: -1690.201 where: short stacking energy: -729.595 Base-Backbone interact. energy: -1.329 local terms energy: -713.357167 where: bonds (distance) C4'-P energy: -110.354 bonds (distance) P-C4' energy: -138.475 flat angles C4'-P-C4' energy: -161.858 flat angles P-C4'-P energy: -99.350 tors. eta vs tors. theta energy: -203.321 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2286.074258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.074258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.658596 (E_RNA) where: Base-Base interactions energy: -1618.507 where: short stacking energy: -695.051 Base-Backbone interact. energy: -0.167 local terms energy: -671.985398 where: bonds (distance) C4'-P energy: -103.213 bonds (distance) P-C4' energy: -144.356 flat angles C4'-P-C4' energy: -143.960 flat angles P-C4'-P energy: -80.811 tors. eta vs tors. theta energy: -199.646 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -2171.642915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.642915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.816753 (E_RNA) where: Base-Base interactions energy: -1532.917 where: short stacking energy: -632.679 Base-Backbone interact. energy: -1.381 local terms energy: -641.518879 where: bonds (distance) C4'-P energy: -106.180 bonds (distance) P-C4' energy: -126.399 flat angles C4'-P-C4' energy: -136.724 flat angles P-C4'-P energy: -98.782 tors. eta vs tors. theta energy: -173.435 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -2100.639080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.639080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.778486 (E_RNA) where: Base-Base interactions energy: -1497.160 where: short stacking energy: -627.514 Base-Backbone interact. energy: 0.541 local terms energy: -614.159135 where: bonds (distance) C4'-P energy: -138.130 bonds (distance) P-C4' energy: -92.858 flat angles C4'-P-C4' energy: -142.083 flat angles P-C4'-P energy: -63.430 tors. eta vs tors. theta energy: -177.659 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2861.474554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.474554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.003300 (E_RNA) where: Base-Base interactions energy: -2037.360 where: short stacking energy: -875.245 Base-Backbone interact. energy: -1.727 local terms energy: -828.915910 where: bonds (distance) C4'-P energy: -144.893 bonds (distance) P-C4' energy: -130.928 flat angles C4'-P-C4' energy: -173.154 flat angles P-C4'-P energy: -118.564 tors. eta vs tors. theta energy: -261.377 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2827.544151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.544151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.572079 (E_RNA) where: Base-Base interactions energy: -2001.465 where: short stacking energy: -856.729 Base-Backbone interact. energy: -2.981 local terms energy: -830.126714 where: bonds (distance) C4'-P energy: -139.805 bonds (distance) P-C4' energy: -143.578 flat angles C4'-P-C4' energy: -172.065 flat angles P-C4'-P energy: -120.191 tors. eta vs tors. theta energy: -254.488 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2755.335572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.335572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.953039 (E_RNA) where: Base-Base interactions energy: -1952.060 where: short stacking energy: -842.154 Base-Backbone interact. energy: -0.196 local terms energy: -808.696418 where: bonds (distance) C4'-P energy: -143.388 bonds (distance) P-C4' energy: -148.103 flat angles C4'-P-C4' energy: -165.843 flat angles P-C4'-P energy: -106.330 tors. eta vs tors. theta energy: -245.032 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2656.704183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.704183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.035739 (E_RNA) where: Base-Base interactions energy: -1848.955 where: short stacking energy: -789.935 Base-Backbone interact. energy: -1.271 local terms energy: -807.810123 where: bonds (distance) C4'-P energy: -136.947 bonds (distance) P-C4' energy: -146.877 flat angles C4'-P-C4' energy: -162.551 flat angles P-C4'-P energy: -121.521 tors. eta vs tors. theta energy: -239.913 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2566.250669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.250669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.589707 (E_RNA) where: Base-Base interactions energy: -1811.242 where: short stacking energy: -771.965 Base-Backbone interact. energy: -1.223 local terms energy: -757.123942 where: bonds (distance) C4'-P energy: -124.388 bonds (distance) P-C4' energy: -137.756 flat angles C4'-P-C4' energy: -163.270 flat angles P-C4'-P energy: -100.084 tors. eta vs tors. theta energy: -231.626 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2505.617874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.617874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.961806 (E_RNA) where: Base-Base interactions energy: -1785.673 where: short stacking energy: -742.797 Base-Backbone interact. energy: -0.211 local terms energy: -723.077580 where: bonds (distance) C4'-P energy: -118.509 bonds (distance) P-C4' energy: -119.092 flat angles C4'-P-C4' energy: -161.183 flat angles P-C4'-P energy: -97.067 tors. eta vs tors. theta energy: -227.227 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2431.275440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.275440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.225131 (E_RNA) where: Base-Base interactions energy: -1728.339 where: short stacking energy: -731.359 Base-Backbone interact. energy: -1.364 local terms energy: -706.522523 where: bonds (distance) C4'-P energy: -129.699 bonds (distance) P-C4' energy: -126.613 flat angles C4'-P-C4' energy: -149.508 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -218.755 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2299.598386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.598386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.594905 (E_RNA) where: Base-Base interactions energy: -1569.653 where: short stacking energy: -668.351 Base-Backbone interact. energy: -2.869 local terms energy: -737.073259 where: bonds (distance) C4'-P energy: -137.011 bonds (distance) P-C4' energy: -144.240 flat angles C4'-P-C4' energy: -155.107 flat angles P-C4'-P energy: -104.385 tors. eta vs tors. theta energy: -196.331 Dist. restrs. and SS energy: 9.997 (S_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: 195 Temperature: 1.300000 Total energy: -2241.079812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.079812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.015234 (E_RNA) where: Base-Base interactions energy: -1600.527 where: short stacking energy: -649.484 Base-Backbone interact. energy: -2.038 local terms energy: -647.450276 where: bonds (distance) C4'-P energy: -99.122 bonds (distance) P-C4' energy: -112.737 flat angles C4'-P-C4' energy: -145.610 flat angles P-C4'-P energy: -90.333 tors. eta vs tors. theta energy: -199.648 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -2097.573197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.573197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.441561 (E_RNA) where: Base-Base interactions energy: -1458.531 where: short stacking energy: -599.079 Base-Backbone interact. energy: -1.373 local terms energy: -643.538298 where: bonds (distance) C4'-P energy: -128.264 bonds (distance) P-C4' energy: -119.536 flat angles C4'-P-C4' energy: -132.466 flat angles P-C4'-P energy: -91.809 tors. eta vs tors. theta energy: -171.463 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2878.034703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.034703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.343535 (E_RNA) where: Base-Base interactions energy: -1998.880 where: short stacking energy: -861.855 Base-Backbone interact. energy: -2.894 local terms energy: -881.569625 where: bonds (distance) C4'-P energy: -148.116 bonds (distance) P-C4' energy: -155.966 flat angles C4'-P-C4' energy: -193.268 flat angles P-C4'-P energy: -116.826 tors. eta vs tors. theta energy: -267.394 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2819.754002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.754002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.030775 (E_RNA) where: Base-Base interactions energy: -2008.216 where: short stacking energy: -869.738 Base-Backbone interact. energy: 0.911 local terms energy: -819.724840 where: bonds (distance) C4'-P energy: -141.186 bonds (distance) P-C4' energy: -132.546 flat angles C4'-P-C4' energy: -176.700 flat angles P-C4'-P energy: -107.144 tors. eta vs tors. theta energy: -262.148 Dist. restrs. and SS energy: 7.277 (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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2763.477177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.477177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.872589 (E_RNA) where: Base-Base interactions energy: -1955.034 where: short stacking energy: -836.488 Base-Backbone interact. energy: -1.734 local terms energy: -812.104867 where: bonds (distance) C4'-P energy: -150.081 bonds (distance) P-C4' energy: -142.164 flat angles C4'-P-C4' energy: -164.418 flat angles P-C4'-P energy: -104.844 tors. eta vs tors. theta energy: -250.597 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: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2608.541619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.541619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.273731 (E_RNA) where: Base-Base interactions energy: -1831.848 where: short stacking energy: -760.735 Base-Backbone interact. energy: 1.521 local terms energy: -779.946526 where: bonds (distance) C4'-P energy: -130.117 bonds (distance) P-C4' energy: -144.728 flat angles C4'-P-C4' energy: -163.781 flat angles P-C4'-P energy: -107.205 tors. eta vs tors. theta energy: -234.116 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2539.905316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.905316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.191066 (E_RNA) where: Base-Base interactions energy: -1808.274 where: short stacking energy: -765.162 Base-Backbone interact. energy: 2.066 local terms energy: -735.982469 where: bonds (distance) C4'-P energy: -102.040 bonds (distance) P-C4' energy: -130.358 flat angles C4'-P-C4' energy: -171.396 flat angles P-C4'-P energy: -103.458 tors. eta vs tors. theta energy: -228.730 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2506.724086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.724086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.285771 (E_RNA) where: Base-Base interactions energy: -1730.154 where: short stacking energy: -752.091 Base-Backbone interact. energy: -2.048 local terms energy: -780.084180 where: bonds (distance) C4'-P energy: -132.732 bonds (distance) P-C4' energy: -157.518 flat angles C4'-P-C4' energy: -156.779 flat angles P-C4'-P energy: -106.256 tors. eta vs tors. theta energy: -226.799 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2416.001172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.001172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.047527 (E_RNA) where: Base-Base interactions energy: -1706.710 where: short stacking energy: -718.215 Base-Backbone interact. energy: -1.311 local terms energy: -712.026555 where: bonds (distance) C4'-P energy: -115.355 bonds (distance) P-C4' energy: -120.837 flat angles C4'-P-C4' energy: -155.768 flat angles P-C4'-P energy: -102.643 tors. eta vs tors. theta energy: -217.424 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: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2248.772588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.772588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.986087 (E_RNA) where: Base-Base interactions energy: -1615.546 where: short stacking energy: -656.567 Base-Backbone interact. energy: 2.146 local terms energy: -644.586767 where: bonds (distance) C4'-P energy: -120.052 bonds (distance) P-C4' energy: -122.340 flat angles C4'-P-C4' energy: -129.400 flat angles P-C4'-P energy: -85.202 tors. eta vs tors. theta energy: -187.592 Dist. restrs. and SS energy: 9.213 (S_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: 196 Temperature: 1.300000 Total energy: -2232.741615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.741615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.060998 (E_RNA) where: Base-Base interactions energy: -1582.705 where: short stacking energy: -637.872 Base-Backbone interact. energy: -4.529 local terms energy: -648.827221 where: bonds (distance) C4'-P energy: -117.251 bonds (distance) P-C4' energy: -118.420 flat angles C4'-P-C4' energy: -141.247 flat angles P-C4'-P energy: -83.600 tors. eta vs tors. theta energy: -188.309 Dist. restrs. and SS energy: 3.319 (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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -2115.262298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.262298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.712125 (E_RNA) where: Base-Base interactions energy: -1496.867 where: short stacking energy: -616.405 Base-Backbone interact. energy: 6.347 local terms energy: -634.192259 where: bonds (distance) C4'-P energy: -114.980 bonds (distance) P-C4' energy: -115.331 flat angles C4'-P-C4' energy: -150.773 flat angles P-C4'-P energy: -80.577 tors. eta vs tors. theta energy: -172.532 Dist. restrs. and SS energy: 9.450 (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: 197 Temperature: 0.900000 Total energy: -2869.444554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.444554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.482713 (E_RNA) where: Base-Base interactions energy: -2029.224 where: short stacking energy: -892.931 Base-Backbone interact. energy: -1.675 local terms energy: -843.583916 where: bonds (distance) C4'-P energy: -139.616 bonds (distance) P-C4' energy: -143.889 flat angles C4'-P-C4' energy: -172.606 flat angles P-C4'-P energy: -118.389 tors. eta vs tors. theta energy: -269.083 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2769.060300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.060300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.874941 (E_RNA) where: Base-Base interactions energy: -1944.714 where: short stacking energy: -825.982 Base-Backbone interact. energy: -1.758 local terms energy: -830.403476 where: bonds (distance) C4'-P energy: -158.613 bonds (distance) P-C4' energy: -141.084 flat angles C4'-P-C4' energy: -170.530 flat angles P-C4'-P energy: -112.357 tors. eta vs tors. theta energy: -247.819 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2720.616974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.616974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.197855 (E_RNA) where: Base-Base interactions energy: -1934.545 where: short stacking energy: -832.182 Base-Backbone interact. energy: 0.199 local terms energy: -792.852227 where: bonds (distance) C4'-P energy: -141.273 bonds (distance) P-C4' energy: -116.537 flat angles C4'-P-C4' energy: -166.004 flat angles P-C4'-P energy: -123.675 tors. eta vs tors. theta energy: -245.362 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2618.654423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.654423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.733883 (E_RNA) where: Base-Base interactions energy: -1844.231 where: short stacking energy: -783.923 Base-Backbone interact. energy: -3.395 local terms energy: -773.108066 where: bonds (distance) C4'-P energy: -130.751 bonds (distance) P-C4' energy: -138.009 flat angles C4'-P-C4' energy: -170.267 flat angles P-C4'-P energy: -103.811 tors. eta vs tors. theta energy: -230.270 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2580.511877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.511877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.092670 (E_RNA) where: Base-Base interactions energy: -1835.558 where: short stacking energy: -762.739 Base-Backbone interact. energy: -3.540 local terms energy: -744.995065 where: bonds (distance) C4'-P energy: -143.551 bonds (distance) P-C4' energy: -123.571 flat angles C4'-P-C4' energy: -151.921 flat angles P-C4'-P energy: -104.806 tors. eta vs tors. theta energy: -221.147 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2486.469065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.469065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.837697 (E_RNA) where: Base-Base interactions energy: -1791.086 where: short stacking energy: -754.190 Base-Backbone interact. energy: 2.451 local terms energy: -705.202474 where: bonds (distance) C4'-P energy: -116.001 bonds (distance) P-C4' energy: -114.444 flat angles C4'-P-C4' energy: -159.189 flat angles P-C4'-P energy: -96.910 tors. eta vs tors. theta energy: -218.659 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2415.451222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.451222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.835979 (E_RNA) where: Base-Base interactions energy: -1704.585 where: short stacking energy: -691.130 Base-Backbone interact. energy: 0.103 local terms energy: -713.354371 where: bonds (distance) C4'-P energy: -117.352 bonds (distance) P-C4' energy: -113.035 flat angles C4'-P-C4' energy: -147.582 flat angles P-C4'-P energy: -114.293 tors. eta vs tors. theta energy: -221.092 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: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2285.695244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.695244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.470575 (E_RNA) where: Base-Base interactions energy: -1643.125 where: short stacking energy: -670.584 Base-Backbone interact. energy: -1.114 local terms energy: -647.231081 where: bonds (distance) C4'-P energy: -119.411 bonds (distance) P-C4' energy: -127.803 flat angles C4'-P-C4' energy: -138.584 flat angles P-C4'-P energy: -81.907 tors. eta vs tors. theta energy: -179.527 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -2143.599167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.599167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.456500 (E_RNA) where: Base-Base interactions energy: -1514.059 where: short stacking energy: -617.793 Base-Backbone interact. energy: 0.601 local terms energy: -634.997675 where: bonds (distance) C4'-P energy: -111.633 bonds (distance) P-C4' energy: -113.333 flat angles C4'-P-C4' energy: -148.205 flat angles P-C4'-P energy: -80.465 tors. eta vs tors. theta energy: -181.362 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -2090.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.162443 (E_RNA) where: Base-Base interactions energy: -1473.813 where: short stacking energy: -592.778 Base-Backbone interact. energy: -0.029 local terms energy: -621.320553 where: bonds (distance) C4'-P energy: -101.149 bonds (distance) P-C4' energy: -124.454 flat angles C4'-P-C4' energy: -134.930 flat angles P-C4'-P energy: -87.881 tors. eta vs tors. theta energy: -172.907 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2896.987230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.987230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.673984 (E_RNA) where: Base-Base interactions energy: -2046.775 where: short stacking energy: -901.051 Base-Backbone interact. energy: -0.643 local terms energy: -855.256861 where: bonds (distance) C4'-P energy: -143.432 bonds (distance) P-C4' energy: -143.563 flat angles C4'-P-C4' energy: -173.711 flat angles P-C4'-P energy: -132.823 tors. eta vs tors. theta energy: -261.728 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2788.694780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.694780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.164737 (E_RNA) where: Base-Base interactions energy: -1966.551 where: short stacking energy: -847.252 Base-Backbone interact. energy: -0.530 local terms energy: -827.083747 where: bonds (distance) C4'-P energy: -135.920 bonds (distance) P-C4' energy: -151.731 flat angles C4'-P-C4' energy: -163.842 flat angles P-C4'-P energy: -117.328 tors. eta vs tors. theta energy: -258.263 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2729.007132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.007132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.923042 (E_RNA) where: Base-Base interactions energy: -1927.141 where: short stacking energy: -823.631 Base-Backbone interact. energy: 0.293 local terms energy: -808.075534 where: bonds (distance) C4'-P energy: -137.347 bonds (distance) P-C4' energy: -138.836 flat angles C4'-P-C4' energy: -166.615 flat angles P-C4'-P energy: -118.507 tors. eta vs tors. theta energy: -246.770 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2634.443773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.443773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.182562 (E_RNA) where: Base-Base interactions energy: -1850.914 where: short stacking energy: -780.923 Base-Backbone interact. energy: -0.238 local terms energy: -786.030643 where: bonds (distance) C4'-P energy: -135.846 bonds (distance) P-C4' energy: -148.099 flat angles C4'-P-C4' energy: -163.909 flat angles P-C4'-P energy: -101.064 tors. eta vs tors. theta energy: -237.113 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2578.866939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.866939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.201255 (E_RNA) where: Base-Base interactions energy: -1816.921 where: short stacking energy: -764.345 Base-Backbone interact. energy: -0.879 local terms energy: -764.401529 where: bonds (distance) C4'-P energy: -109.430 bonds (distance) P-C4' energy: -136.626 flat angles C4'-P-C4' energy: -172.344 flat angles P-C4'-P energy: -110.692 tors. eta vs tors. theta energy: -235.310 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2444.570991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.570991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.484059 (E_RNA) where: Base-Base interactions energy: -1744.109 where: short stacking energy: -730.346 Base-Backbone interact. energy: -0.031 local terms energy: -708.344103 where: bonds (distance) C4'-P energy: -124.811 bonds (distance) P-C4' energy: -120.596 flat angles C4'-P-C4' energy: -159.335 flat angles P-C4'-P energy: -94.326 tors. eta vs tors. theta energy: -209.276 Dist. restrs. and SS energy: 7.913 (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: 198 Temperature: 1.200000 Total energy: -2352.531273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.531273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.397138 (E_RNA) where: Base-Base interactions energy: -1684.059 where: short stacking energy: -708.127 Base-Backbone interact. energy: 0.231 local terms energy: -671.569111 where: bonds (distance) C4'-P energy: -130.027 bonds (distance) P-C4' energy: -105.320 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -94.381 tors. eta vs tors. theta energy: -203.805 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2236.318143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.318143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.035542 (E_RNA) where: Base-Base interactions energy: -1610.853 where: short stacking energy: -646.768 Base-Backbone interact. energy: -1.612 local terms energy: -632.570243 where: bonds (distance) C4'-P energy: -120.634 bonds (distance) P-C4' energy: -110.006 flat angles C4'-P-C4' energy: -138.373 flat angles P-C4'-P energy: -87.003 tors. eta vs tors. theta energy: -176.554 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2164.212908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.212908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.864241 (E_RNA) where: Base-Base interactions energy: -1575.965 where: short stacking energy: -651.504 Base-Backbone interact. energy: -1.082 local terms energy: -590.816991 where: bonds (distance) C4'-P energy: -85.247 bonds (distance) P-C4' energy: -120.519 flat angles C4'-P-C4' energy: -132.514 flat angles P-C4'-P energy: -72.241 tors. eta vs tors. theta energy: -180.296 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -2089.937670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.937670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.224188 (E_RNA) where: Base-Base interactions energy: -1500.047 where: short stacking energy: -613.691 Base-Backbone interact. energy: 0.817 local terms energy: -593.993947 where: bonds (distance) C4'-P energy: -92.784 bonds (distance) P-C4' energy: -120.693 flat angles C4'-P-C4' energy: -130.399 flat angles P-C4'-P energy: -89.306 tors. eta vs tors. theta energy: -160.812 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2864.936009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.936009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.609496 (E_RNA) where: Base-Base interactions energy: -2001.763 where: short stacking energy: -903.645 Base-Backbone interact. energy: -1.832 local terms energy: -867.014816 where: bonds (distance) C4'-P energy: -151.392 bonds (distance) P-C4' energy: -147.690 flat angles C4'-P-C4' energy: -185.510 flat angles P-C4'-P energy: -115.021 tors. eta vs tors. theta energy: -267.402 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2776.296254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.296254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.142296 (E_RNA) where: Base-Base interactions energy: -1963.592 where: short stacking energy: -832.673 Base-Backbone interact. energy: -1.561 local terms energy: -817.989076 where: bonds (distance) C4'-P energy: -145.983 bonds (distance) P-C4' energy: -141.367 flat angles C4'-P-C4' energy: -165.118 flat angles P-C4'-P energy: -114.842 tors. eta vs tors. theta energy: -250.680 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2748.119839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.119839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.529815 (E_RNA) where: Base-Base interactions energy: -1936.449 where: short stacking energy: -843.916 Base-Backbone interact. energy: -1.037 local terms energy: -817.043257 where: bonds (distance) C4'-P energy: -141.163 bonds (distance) P-C4' energy: -128.981 flat angles C4'-P-C4' energy: -177.382 flat angles P-C4'-P energy: -116.769 tors. eta vs tors. theta energy: -252.749 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2637.695004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.695004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.314084 (E_RNA) where: Base-Base interactions energy: -1880.064 where: short stacking energy: -782.342 Base-Backbone interact. energy: -2.313 local terms energy: -757.937006 where: bonds (distance) C4'-P energy: -125.682 bonds (distance) P-C4' energy: -140.042 flat angles C4'-P-C4' energy: -166.373 flat angles P-C4'-P energy: -100.449 tors. eta vs tors. theta energy: -225.392 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: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2554.770853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.770853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.597284 (E_RNA) where: Base-Base interactions energy: -1806.153 where: short stacking energy: -753.473 Base-Backbone interact. energy: -1.069 local terms energy: -751.374989 where: bonds (distance) C4'-P energy: -146.037 bonds (distance) P-C4' energy: -124.851 flat angles C4'-P-C4' energy: -157.728 flat angles P-C4'-P energy: -94.634 tors. eta vs tors. theta energy: -228.125 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2504.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.557086 (E_RNA) where: Base-Base interactions energy: -1760.716 where: short stacking energy: -755.007 Base-Backbone interact. energy: -5.111 local terms energy: -742.730341 where: bonds (distance) C4'-P energy: -125.590 bonds (distance) P-C4' energy: -131.989 flat angles C4'-P-C4' energy: -155.322 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -232.856 Dist. restrs. and SS energy: 4.477 (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: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2380.239581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.239581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.804410 (E_RNA) where: Base-Base interactions energy: -1677.178 where: short stacking energy: -710.162 Base-Backbone interact. energy: -0.800 local terms energy: -704.825546 where: bonds (distance) C4'-P energy: -130.184 bonds (distance) P-C4' energy: -128.278 flat angles C4'-P-C4' energy: -145.934 flat angles P-C4'-P energy: -91.477 tors. eta vs tors. theta energy: -208.953 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2308.564897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.636741 (E_RNA) where: Base-Base interactions energy: -1675.938 where: short stacking energy: -679.491 Base-Backbone interact. energy: -0.280 local terms energy: -638.418692 where: bonds (distance) C4'-P energy: -91.082 bonds (distance) P-C4' energy: -110.188 flat angles C4'-P-C4' energy: -141.048 flat angles P-C4'-P energy: -86.513 tors. eta vs tors. theta energy: -209.588 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2239.822938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.822938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.567236 (E_RNA) where: Base-Base interactions energy: -1583.108 where: short stacking energy: -660.939 Base-Backbone interact. energy: -2.173 local terms energy: -656.286335 where: bonds (distance) C4'-P energy: -113.994 bonds (distance) P-C4' energy: -123.743 flat angles C4'-P-C4' energy: -133.074 flat angles P-C4'-P energy: -94.100 tors. eta vs tors. theta energy: -191.375 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -2110.278967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.278967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.029882 (E_RNA) where: Base-Base interactions energy: -1484.070 where: short stacking energy: -619.787 Base-Backbone interact. energy: 5.878 local terms energy: -637.837634 where: bonds (distance) C4'-P energy: -87.665 bonds (distance) P-C4' energy: -129.727 flat angles C4'-P-C4' energy: -148.613 flat angles P-C4'-P energy: -87.607 tors. eta vs tors. theta energy: -184.225 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2866.131702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.131702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.402618 (E_RNA) where: Base-Base interactions energy: -1988.877 where: short stacking energy: -859.512 Base-Backbone interact. energy: -2.461 local terms energy: -881.065023 where: bonds (distance) C4'-P energy: -146.074 bonds (distance) P-C4' energy: -175.439 flat angles C4'-P-C4' energy: -176.234 flat angles P-C4'-P energy: -117.390 tors. eta vs tors. theta energy: -265.928 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2758.088830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.088830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.331632 (E_RNA) where: Base-Base interactions energy: -1950.718 where: short stacking energy: -825.142 Base-Backbone interact. energy: 0.361 local terms energy: -813.973960 where: bonds (distance) C4'-P energy: -141.225 bonds (distance) P-C4' energy: -149.027 flat angles C4'-P-C4' energy: -155.576 flat angles P-C4'-P energy: -106.360 tors. eta vs tors. theta energy: -261.787 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2742.257362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.257362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.649190 (E_RNA) where: Base-Base interactions energy: -1947.908 where: short stacking energy: -800.470 Base-Backbone interact. energy: -2.365 local terms energy: -798.376620 where: bonds (distance) C4'-P energy: -124.751 bonds (distance) P-C4' energy: -143.279 flat angles C4'-P-C4' energy: -164.083 flat angles P-C4'-P energy: -111.622 tors. eta vs tors. theta energy: -254.641 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2630.137683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.137683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.134727 (E_RNA) where: Base-Base interactions energy: -1893.922 where: short stacking energy: -804.531 Base-Backbone interact. energy: -3.781 local terms energy: -735.431679 where: bonds (distance) C4'-P energy: -116.254 bonds (distance) P-C4' energy: -121.098 flat angles C4'-P-C4' energy: -163.635 flat angles P-C4'-P energy: -104.762 tors. eta vs tors. theta energy: -229.683 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2542.915304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.915304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.752314 (E_RNA) where: Base-Base interactions energy: -1797.416 where: short stacking energy: -753.319 Base-Backbone interact. energy: -0.263 local terms energy: -749.073215 where: bonds (distance) C4'-P energy: -125.981 bonds (distance) P-C4' energy: -126.494 flat angles C4'-P-C4' energy: -171.271 flat angles P-C4'-P energy: -98.817 tors. eta vs tors. theta energy: -226.511 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2481.980251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.980251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.902435 (E_RNA) where: Base-Base interactions energy: -1758.864 where: short stacking energy: -762.101 Base-Backbone interact. energy: -3.253 local terms energy: -723.784917 where: bonds (distance) C4'-P energy: -117.866 bonds (distance) P-C4' energy: -125.230 flat angles C4'-P-C4' energy: -154.606 flat angles P-C4'-P energy: -100.399 tors. eta vs tors. theta energy: -225.684 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2391.391445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.391445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.781704 (E_RNA) where: Base-Base interactions energy: -1703.130 where: short stacking energy: -729.516 Base-Backbone interact. energy: 0.284 local terms energy: -692.936293 where: bonds (distance) C4'-P energy: -118.384 bonds (distance) P-C4' energy: -125.136 flat angles C4'-P-C4' energy: -127.996 flat angles P-C4'-P energy: -106.931 tors. eta vs tors. theta energy: -214.489 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2297.627530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.627530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.750924 (E_RNA) where: Base-Base interactions energy: -1639.714 where: short stacking energy: -667.813 Base-Backbone interact. energy: -0.893 local terms energy: -663.144182 where: bonds (distance) C4'-P energy: -127.996 bonds (distance) P-C4' energy: -138.686 flat angles C4'-P-C4' energy: -123.622 flat angles P-C4'-P energy: -88.829 tors. eta vs tors. theta energy: -184.011 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -2260.149863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.149863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.985335 (E_RNA) where: Base-Base interactions energy: -1611.507 where: short stacking energy: -687.687 Base-Backbone interact. energy: 0.365 local terms energy: -656.843191 where: bonds (distance) C4'-P energy: -93.804 bonds (distance) P-C4' energy: -117.634 flat angles C4'-P-C4' energy: -139.915 flat angles P-C4'-P energy: -99.455 tors. eta vs tors. theta energy: -206.037 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -2080.123599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.123599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.453824 (E_RNA) where: Base-Base interactions energy: -1499.074 where: short stacking energy: -606.533 Base-Backbone interact. energy: 1.506 local terms energy: -598.885708 where: bonds (distance) C4'-P energy: -98.849 bonds (distance) P-C4' energy: -115.367 flat angles C4'-P-C4' energy: -124.288 flat angles P-C4'-P energy: -79.269 tors. eta vs tors. theta energy: -181.112 Dist. restrs. and SS energy: 16.330 (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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2865.167568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.167568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.985456 (E_RNA) where: Base-Base interactions energy: -1992.321 where: short stacking energy: -854.191 Base-Backbone interact. energy: -3.192 local terms energy: -875.472386 where: bonds (distance) C4'-P energy: -143.723 bonds (distance) P-C4' energy: -155.194 flat angles C4'-P-C4' energy: -183.164 flat angles P-C4'-P energy: -124.539 tors. eta vs tors. theta energy: -268.852 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2780.869126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.869126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.937962 (E_RNA) where: Base-Base interactions energy: -1953.283 where: short stacking energy: -825.812 Base-Backbone interact. energy: -0.489 local terms energy: -833.165478 where: bonds (distance) C4'-P energy: -158.853 bonds (distance) P-C4' energy: -149.860 flat angles C4'-P-C4' energy: -163.633 flat angles P-C4'-P energy: -117.184 tors. eta vs tors. theta energy: -243.635 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2750.870628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.870628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.742391 (E_RNA) where: Base-Base interactions energy: -1933.069 where: short stacking energy: -819.861 Base-Backbone interact. energy: -2.484 local terms energy: -822.189759 where: bonds (distance) C4'-P energy: -136.914 bonds (distance) P-C4' energy: -145.245 flat angles C4'-P-C4' energy: -167.461 flat angles P-C4'-P energy: -118.622 tors. eta vs tors. theta energy: -253.948 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2619.435459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.435459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.378684 (E_RNA) where: Base-Base interactions energy: -1852.977 where: short stacking energy: -777.764 Base-Backbone interact. energy: -0.148 local terms energy: -769.254084 where: bonds (distance) C4'-P energy: -129.247 bonds (distance) P-C4' energy: -135.393 flat angles C4'-P-C4' energy: -165.961 flat angles P-C4'-P energy: -109.337 tors. eta vs tors. theta energy: -229.317 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2590.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.377720 (E_RNA) where: Base-Base interactions energy: -1823.899 where: short stacking energy: -765.831 Base-Backbone interact. energy: -1.926 local terms energy: -768.552981 where: bonds (distance) C4'-P energy: -127.192 bonds (distance) P-C4' energy: -160.454 flat angles C4'-P-C4' energy: -152.090 flat angles P-C4'-P energy: -94.372 tors. eta vs tors. theta energy: -234.446 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2466.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.012882 (E_RNA) where: Base-Base interactions energy: -1734.021 where: short stacking energy: -726.944 Base-Backbone interact. energy: 1.170 local terms energy: -736.161996 where: bonds (distance) C4'-P energy: -117.243 bonds (distance) P-C4' energy: -144.754 flat angles C4'-P-C4' energy: -152.759 flat angles P-C4'-P energy: -102.822 tors. eta vs tors. theta energy: -218.584 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2414.368902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.368902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.677699 (E_RNA) where: Base-Base interactions energy: -1720.151 where: short stacking energy: -735.183 Base-Backbone interact. energy: -1.448 local terms energy: -698.079330 where: bonds (distance) C4'-P energy: -117.753 bonds (distance) P-C4' energy: -132.037 flat angles C4'-P-C4' energy: -140.055 flat angles P-C4'-P energy: -95.391 tors. eta vs tors. theta energy: -212.843 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2353.754075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.754075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.828006 (E_RNA) where: Base-Base interactions energy: -1666.925 where: short stacking energy: -677.765 Base-Backbone interact. energy: -2.014 local terms energy: -687.888930 where: bonds (distance) C4'-P energy: -116.154 bonds (distance) P-C4' energy: -119.099 flat angles C4'-P-C4' energy: -149.221 flat angles P-C4'-P energy: -90.054 tors. eta vs tors. theta energy: -213.361 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2210.803689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.803689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.230091 (E_RNA) where: Base-Base interactions energy: -1577.932 where: short stacking energy: -644.952 Base-Backbone interact. energy: -2.321 local terms energy: -638.977710 where: bonds (distance) C4'-P energy: -114.290 bonds (distance) P-C4' energy: -117.943 flat angles C4'-P-C4' energy: -126.731 flat angles P-C4'-P energy: -87.462 tors. eta vs tors. theta energy: -192.551 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -2054.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.329731 (E_RNA) where: Base-Base interactions energy: -1451.129 where: short stacking energy: -605.462 Base-Backbone interact. energy: 1.383 local terms energy: -621.583654 where: bonds (distance) C4'-P energy: -112.815 bonds (distance) P-C4' energy: -136.704 flat angles C4'-P-C4' energy: -132.863 flat angles P-C4'-P energy: -83.165 tors. eta vs tors. theta energy: -156.036 Dist. restrs. and SS energy: 16.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2865.085579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.085579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.617425 (E_RNA) where: Base-Base interactions energy: -2031.998 where: short stacking energy: -869.393 Base-Backbone interact. energy: -5.010 local terms energy: -833.610023 where: bonds (distance) C4'-P energy: -133.359 bonds (distance) P-C4' energy: -147.658 flat angles C4'-P-C4' energy: -171.570 flat angles P-C4'-P energy: -120.597 tors. eta vs tors. theta energy: -260.426 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2831.901376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.901376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.537142 (E_RNA) where: Base-Base interactions energy: -1991.083 where: short stacking energy: -872.621 Base-Backbone interact. energy: -4.835 local terms energy: -841.619045 where: bonds (distance) C4'-P energy: -144.078 bonds (distance) P-C4' energy: -152.792 flat angles C4'-P-C4' energy: -171.619 flat angles P-C4'-P energy: -117.179 tors. eta vs tors. theta energy: -255.951 Dist. restrs. and SS energy: 5.636 (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: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2763.516111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.516111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.212949 (E_RNA) where: Base-Base interactions energy: -1964.448 where: short stacking energy: -837.000 Base-Backbone interact. energy: -1.797 local terms energy: -803.968130 where: bonds (distance) C4'-P energy: -137.955 bonds (distance) P-C4' energy: -148.224 flat angles C4'-P-C4' energy: -164.125 flat angles P-C4'-P energy: -107.209 tors. eta vs tors. theta energy: -246.454 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2613.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.752467 (E_RNA) where: Base-Base interactions energy: -1830.636 where: short stacking energy: -774.132 Base-Backbone interact. energy: -2.638 local terms energy: -783.479042 where: bonds (distance) C4'-P energy: -135.722 bonds (distance) P-C4' energy: -138.361 flat angles C4'-P-C4' energy: -163.788 flat angles P-C4'-P energy: -109.001 tors. eta vs tors. theta energy: -236.607 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2553.632275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.632275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.040176 (E_RNA) where: Base-Base interactions energy: -1824.645 where: short stacking energy: -761.585 Base-Backbone interact. energy: -1.583 local terms energy: -734.812636 where: bonds (distance) C4'-P energy: -123.504 bonds (distance) P-C4' energy: -140.179 flat angles C4'-P-C4' energy: -142.073 flat angles P-C4'-P energy: -103.718 tors. eta vs tors. theta energy: -225.338 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2469.037781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.037781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.640847 (E_RNA) where: Base-Base interactions energy: -1749.150 where: short stacking energy: -737.565 Base-Backbone interact. energy: -0.650 local terms energy: -723.840449 where: bonds (distance) C4'-P energy: -123.340 bonds (distance) P-C4' energy: -132.488 flat angles C4'-P-C4' energy: -154.459 flat angles P-C4'-P energy: -98.269 tors. eta vs tors. theta energy: -215.285 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2441.982817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.982817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.634733 (E_RNA) where: Base-Base interactions energy: -1737.114 where: short stacking energy: -714.888 Base-Backbone interact. energy: -3.886 local terms energy: -706.635399 where: bonds (distance) C4'-P energy: -133.045 bonds (distance) P-C4' energy: -121.060 flat angles C4'-P-C4' energy: -145.777 flat angles P-C4'-P energy: -89.531 tors. eta vs tors. theta energy: -217.223 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2306.105221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.105221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.243999 (E_RNA) where: Base-Base interactions energy: -1626.166 where: short stacking energy: -652.128 Base-Backbone interact. energy: -1.341 local terms energy: -681.737461 where: bonds (distance) C4'-P energy: -106.319 bonds (distance) P-C4' energy: -139.760 flat angles C4'-P-C4' energy: -142.240 flat angles P-C4'-P energy: -91.871 tors. eta vs tors. theta energy: -201.547 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -2287.245575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.245575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.900788 (E_RNA) where: Base-Base interactions energy: -1667.620 where: short stacking energy: -698.524 Base-Backbone interact. energy: 3.916 local terms energy: -630.196365 where: bonds (distance) C4'-P energy: -109.878 bonds (distance) P-C4' energy: -93.797 flat angles C4'-P-C4' energy: -146.471 flat angles P-C4'-P energy: -81.130 tors. eta vs tors. theta energy: -198.920 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -2106.366259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.366259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.440961 (E_RNA) where: Base-Base interactions energy: -1495.932 where: short stacking energy: -610.430 Base-Backbone interact. energy: -2.111 local terms energy: -615.397855 where: bonds (distance) C4'-P energy: -102.322 bonds (distance) P-C4' energy: -113.494 flat angles C4'-P-C4' energy: -135.851 flat angles P-C4'-P energy: -84.865 tors. eta vs tors. theta energy: -178.865 Dist. restrs. and SS energy: 7.075 (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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2870.369816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.369816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.430258 (E_RNA) where: Base-Base interactions energy: -2031.294 where: short stacking energy: -863.458 Base-Backbone interact. energy: -0.986 local terms energy: -843.150295 where: bonds (distance) C4'-P energy: -148.380 bonds (distance) P-C4' energy: -150.911 flat angles C4'-P-C4' energy: -174.891 flat angles P-C4'-P energy: -107.882 tors. eta vs tors. theta energy: -261.087 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2814.193955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.193955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.712399 (E_RNA) where: Base-Base interactions energy: -1975.247 where: short stacking energy: -858.898 Base-Backbone interact. energy: -0.460 local terms energy: -844.005540 where: bonds (distance) C4'-P energy: -148.989 bonds (distance) P-C4' energy: -141.369 flat angles C4'-P-C4' energy: -175.932 flat angles P-C4'-P energy: -119.000 tors. eta vs tors. theta energy: -258.716 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2754.059712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.059712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.372453 (E_RNA) where: Base-Base interactions energy: -1941.398 where: short stacking energy: -819.325 Base-Backbone interact. energy: -4.759 local terms energy: -814.215762 where: bonds (distance) C4'-P energy: -131.803 bonds (distance) P-C4' energy: -159.609 flat angles C4'-P-C4' energy: -164.645 flat angles P-C4'-P energy: -108.428 tors. eta vs tors. theta energy: -249.730 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2629.425906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.425906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.656828 (E_RNA) where: Base-Base interactions energy: -1862.521 where: short stacking energy: -811.447 Base-Backbone interact. energy: -3.064 local terms energy: -768.072280 where: bonds (distance) C4'-P energy: -126.452 bonds (distance) P-C4' energy: -135.759 flat angles C4'-P-C4' energy: -160.778 flat angles P-C4'-P energy: -107.777 tors. eta vs tors. theta energy: -237.307 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2543.582987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.582987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.378069 (E_RNA) where: Base-Base interactions energy: -1781.291 where: short stacking energy: -749.120 Base-Backbone interact. energy: -1.053 local terms energy: -764.034892 where: bonds (distance) C4'-P energy: -133.460 bonds (distance) P-C4' energy: -133.556 flat angles C4'-P-C4' energy: -160.926 flat angles P-C4'-P energy: -114.506 tors. eta vs tors. theta energy: -221.588 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2477.182092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.182092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.521525 (E_RNA) where: Base-Base interactions energy: -1788.238 where: short stacking energy: -752.340 Base-Backbone interact. energy: -2.144 local terms energy: -689.139358 where: bonds (distance) C4'-P energy: -126.946 bonds (distance) P-C4' energy: -122.367 flat angles C4'-P-C4' energy: -135.785 flat angles P-C4'-P energy: -87.967 tors. eta vs tors. theta energy: -216.074 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2467.798308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.798308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.537090 (E_RNA) where: Base-Base interactions energy: -1757.038 where: short stacking energy: -740.666 Base-Backbone interact. energy: 0.271 local terms energy: -716.769856 where: bonds (distance) C4'-P energy: -122.247 bonds (distance) P-C4' energy: -128.827 flat angles C4'-P-C4' energy: -142.925 flat angles P-C4'-P energy: -98.615 tors. eta vs tors. theta energy: -224.156 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2368.228545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.523882 (E_RNA) where: Base-Base interactions energy: -1701.191 where: short stacking energy: -701.939 Base-Backbone interact. energy: 4.213 local terms energy: -677.546355 where: bonds (distance) C4'-P energy: -114.637 bonds (distance) P-C4' energy: -107.542 flat angles C4'-P-C4' energy: -139.234 flat angles P-C4'-P energy: -96.953 tors. eta vs tors. theta energy: -219.181 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -2255.617778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.617778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.638948 (E_RNA) where: Base-Base interactions energy: -1615.640 where: short stacking energy: -673.949 Base-Backbone interact. energy: 1.853 local terms energy: -646.852356 where: bonds (distance) C4'-P energy: -116.812 bonds (distance) P-C4' energy: -112.233 flat angles C4'-P-C4' energy: -137.266 flat angles P-C4'-P energy: -88.212 tors. eta vs tors. theta energy: -192.329 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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -2134.074095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.074095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.932397 (E_RNA) where: Base-Base interactions energy: -1505.494 where: short stacking energy: -622.723 Base-Backbone interact. energy: -2.201 local terms energy: -631.237243 where: bonds (distance) C4'-P energy: -91.252 bonds (distance) P-C4' energy: -115.684 flat angles C4'-P-C4' energy: -149.695 flat angles P-C4'-P energy: -91.186 tors. eta vs tors. theta energy: -183.420 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: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2851.755838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.755838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.009827 (E_RNA) where: Base-Base interactions energy: -1989.786 where: short stacking energy: -887.705 Base-Backbone interact. energy: -3.647 local terms energy: -867.577186 where: bonds (distance) C4'-P energy: -142.637 bonds (distance) P-C4' energy: -148.983 flat angles C4'-P-C4' energy: -180.910 flat angles P-C4'-P energy: -118.020 tors. eta vs tors. theta energy: -277.026 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2807.152639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.152639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.879298 (E_RNA) where: Base-Base interactions energy: -1962.983 where: short stacking energy: -835.247 Base-Backbone interact. energy: -1.858 local terms energy: -848.038454 where: bonds (distance) C4'-P energy: -133.384 bonds (distance) P-C4' energy: -152.030 flat angles C4'-P-C4' energy: -173.503 flat angles P-C4'-P energy: -133.334 tors. eta vs tors. theta energy: -255.787 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2757.805654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.805654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.901851 (E_RNA) where: Base-Base interactions energy: -1971.895 where: short stacking energy: -820.436 Base-Backbone interact. energy: -1.842 local terms energy: -789.165100 where: bonds (distance) C4'-P energy: -135.411 bonds (distance) P-C4' energy: -129.199 flat angles C4'-P-C4' energy: -159.836 flat angles P-C4'-P energy: -106.562 tors. eta vs tors. theta energy: -258.157 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2653.112448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.835983 (E_RNA) where: Base-Base interactions energy: -1893.919 where: short stacking energy: -813.340 Base-Backbone interact. energy: -1.843 local terms energy: -762.074492 where: bonds (distance) C4'-P energy: -110.554 bonds (distance) P-C4' energy: -134.083 flat angles C4'-P-C4' energy: -172.439 flat angles P-C4'-P energy: -115.176 tors. eta vs tors. theta energy: -229.823 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2540.094944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.094944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.092410 (E_RNA) where: Base-Base interactions energy: -1819.317 where: short stacking energy: -770.473 Base-Backbone interact. energy: 2.438 local terms energy: -726.213479 where: bonds (distance) C4'-P energy: -124.035 bonds (distance) P-C4' energy: -110.493 flat angles C4'-P-C4' energy: -152.883 flat angles P-C4'-P energy: -106.345 tors. eta vs tors. theta energy: -232.458 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2498.768490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.768490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.975387 (E_RNA) where: Base-Base interactions energy: -1763.597 where: short stacking energy: -735.746 Base-Backbone interact. energy: -0.584 local terms energy: -736.794405 where: bonds (distance) C4'-P energy: -124.608 bonds (distance) P-C4' energy: -121.807 flat angles C4'-P-C4' energy: -161.385 flat angles P-C4'-P energy: -99.632 tors. eta vs tors. theta energy: -229.363 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2425.191805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.191805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.775711 (E_RNA) where: Base-Base interactions energy: -1710.646 where: short stacking energy: -720.001 Base-Backbone interact. energy: -1.936 local terms energy: -717.193270 where: bonds (distance) C4'-P energy: -126.902 bonds (distance) P-C4' energy: -126.010 flat angles C4'-P-C4' energy: -155.540 flat angles P-C4'-P energy: -86.002 tors. eta vs tors. theta energy: -222.740 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2360.170559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.170559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.080033 (E_RNA) where: Base-Base interactions energy: -1663.544 where: short stacking energy: -683.339 Base-Backbone interact. energy: -1.599 local terms energy: -705.936556 where: bonds (distance) C4'-P energy: -124.105 bonds (distance) P-C4' energy: -123.585 flat angles C4'-P-C4' energy: -141.409 flat angles P-C4'-P energy: -98.264 tors. eta vs tors. theta energy: -218.574 Dist. restrs. and SS energy: 10.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -2225.589900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.589900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.909307 (E_RNA) where: Base-Base interactions energy: -1588.606 where: short stacking energy: -650.854 Base-Backbone interact. energy: -1.053 local terms energy: -643.250249 where: bonds (distance) C4'-P energy: -94.893 bonds (distance) P-C4' energy: -116.675 flat angles C4'-P-C4' energy: -143.723 flat angles P-C4'-P energy: -94.433 tors. eta vs tors. theta energy: -193.526 Dist. restrs. and SS energy: 7.319 (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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -2079.474995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.474995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.375786 (E_RNA) where: Base-Base interactions energy: -1484.343 where: short stacking energy: -605.173 Base-Backbone interact. energy: -3.089 local terms energy: -598.943708 where: bonds (distance) C4'-P energy: -110.167 bonds (distance) P-C4' energy: -115.506 flat angles C4'-P-C4' energy: -128.960 flat angles P-C4'-P energy: -77.404 tors. eta vs tors. theta energy: -166.906 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2845.628310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.628310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.402068 (E_RNA) where: Base-Base interactions energy: -1985.101 where: short stacking energy: -867.779 Base-Backbone interact. energy: -3.046 local terms energy: -863.254923 where: bonds (distance) C4'-P energy: -150.852 bonds (distance) P-C4' energy: -145.312 flat angles C4'-P-C4' energy: -172.219 flat angles P-C4'-P energy: -120.918 tors. eta vs tors. theta energy: -273.954 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2812.648546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.648546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.706418 (E_RNA) where: Base-Base interactions energy: -1984.990 where: short stacking energy: -852.179 Base-Backbone interact. energy: -1.088 local terms energy: -832.628308 where: bonds (distance) C4'-P energy: -146.930 bonds (distance) P-C4' energy: -149.310 flat angles C4'-P-C4' energy: -165.262 flat angles P-C4'-P energy: -112.461 tors. eta vs tors. theta energy: -258.666 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2748.180170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.180170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.106777 (E_RNA) where: Base-Base interactions energy: -1916.962 where: short stacking energy: -821.207 Base-Backbone interact. energy: -2.565 local terms energy: -834.580096 where: bonds (distance) C4'-P energy: -127.754 bonds (distance) P-C4' energy: -166.466 flat angles C4'-P-C4' energy: -176.393 flat angles P-C4'-P energy: -115.152 tors. eta vs tors. theta energy: -248.815 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2670.554726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.554726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.869693 (E_RNA) where: Base-Base interactions energy: -1890.880 where: short stacking energy: -812.618 Base-Backbone interact. energy: 1.190 local terms energy: -784.180155 where: bonds (distance) C4'-P energy: -122.418 bonds (distance) P-C4' energy: -125.864 flat angles C4'-P-C4' energy: -169.880 flat angles P-C4'-P energy: -114.306 tors. eta vs tors. theta energy: -251.712 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2518.766686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.766686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.981045 (E_RNA) where: Base-Base interactions energy: -1803.181 where: short stacking energy: -759.788 Base-Backbone interact. energy: -3.285 local terms energy: -716.515377 where: bonds (distance) C4'-P energy: -128.106 bonds (distance) P-C4' energy: -112.155 flat angles C4'-P-C4' energy: -154.735 flat angles P-C4'-P energy: -106.404 tors. eta vs tors. theta energy: -215.116 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2507.682861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.682861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.584254 (E_RNA) where: Base-Base interactions energy: -1767.226 where: short stacking energy: -740.114 Base-Backbone interact. energy: -0.200 local terms energy: -742.158766 where: bonds (distance) C4'-P energy: -129.204 bonds (distance) P-C4' energy: -137.310 flat angles C4'-P-C4' energy: -154.148 flat angles P-C4'-P energy: -105.145 tors. eta vs tors. theta energy: -216.352 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: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2459.910018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.910018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.826882 (E_RNA) where: Base-Base interactions energy: -1738.190 where: short stacking energy: -712.901 Base-Backbone interact. energy: -2.280 local terms energy: -723.356697 where: bonds (distance) C4'-P energy: -121.990 bonds (distance) P-C4' energy: -138.770 flat angles C4'-P-C4' energy: -152.533 flat angles P-C4'-P energy: -89.805 tors. eta vs tors. theta energy: -220.260 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2308.036576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.036576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.671588 (E_RNA) where: Base-Base interactions energy: -1634.776 where: short stacking energy: -679.564 Base-Backbone interact. energy: -1.335 local terms energy: -675.560332 where: bonds (distance) C4'-P energy: -115.365 bonds (distance) P-C4' energy: -125.302 flat angles C4'-P-C4' energy: -133.104 flat angles P-C4'-P energy: -98.057 tors. eta vs tors. theta energy: -203.733 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2324.549309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.549309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.060385 (E_RNA) where: Base-Base interactions energy: -1668.412 where: short stacking energy: -716.823 Base-Backbone interact. energy: 2.806 local terms energy: -671.454121 where: bonds (distance) C4'-P energy: -114.485 bonds (distance) P-C4' energy: -108.566 flat angles C4'-P-C4' energy: -137.518 flat angles P-C4'-P energy: -88.179 tors. eta vs tors. theta energy: -222.706 Dist. restrs. and SS energy: 12.511 (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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -2099.746106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.746106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.593162 (E_RNA) where: Base-Base interactions energy: -1523.614 where: short stacking energy: -633.365 Base-Backbone interact. energy: 0.494 local terms energy: -594.473242 where: bonds (distance) C4'-P energy: -110.028 bonds (distance) P-C4' energy: -111.962 flat angles C4'-P-C4' energy: -128.229 flat angles P-C4'-P energy: -70.086 tors. eta vs tors. theta energy: -174.168 Dist. restrs. and SS energy: 17.847 (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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2837.032811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.032811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.790734 (E_RNA) where: Base-Base interactions energy: -2008.041 where: short stacking energy: -855.678 Base-Backbone interact. energy: -2.915 local terms energy: -830.834807 where: bonds (distance) C4'-P energy: -147.904 bonds (distance) P-C4' energy: -148.493 flat angles C4'-P-C4' energy: -180.416 flat angles P-C4'-P energy: -102.507 tors. eta vs tors. theta energy: -251.514 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2783.703668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.703668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.893542 (E_RNA) where: Base-Base interactions energy: -1945.582 where: short stacking energy: -832.088 Base-Backbone interact. energy: -0.552 local terms energy: -841.759504 where: bonds (distance) C4'-P energy: -155.776 bonds (distance) P-C4' energy: -149.408 flat angles C4'-P-C4' energy: -171.751 flat angles P-C4'-P energy: -100.073 tors. eta vs tors. theta energy: -264.752 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2707.918655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.918655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.989669 (E_RNA) where: Base-Base interactions energy: -1907.145 where: short stacking energy: -808.216 Base-Backbone interact. energy: -0.215 local terms energy: -802.630492 where: bonds (distance) C4'-P energy: -135.995 bonds (distance) P-C4' energy: -132.250 flat angles C4'-P-C4' energy: -176.325 flat angles P-C4'-P energy: -111.856 tors. eta vs tors. theta energy: -246.205 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2688.661935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.661935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.538137 (E_RNA) where: Base-Base interactions energy: -1917.330 where: short stacking energy: -800.548 Base-Backbone interact. energy: -1.699 local terms energy: -775.509115 where: bonds (distance) C4'-P energy: -125.335 bonds (distance) P-C4' energy: -133.129 flat angles C4'-P-C4' energy: -164.811 flat angles P-C4'-P energy: -111.052 tors. eta vs tors. theta energy: -241.181 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2517.514071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.514071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.405732 (E_RNA) where: Base-Base interactions energy: -1795.068 where: short stacking energy: -758.120 Base-Backbone interact. energy: -0.596 local terms energy: -726.742281 where: bonds (distance) C4'-P energy: -128.801 bonds (distance) P-C4' energy: -121.377 flat angles C4'-P-C4' energy: -164.580 flat angles P-C4'-P energy: -88.098 tors. eta vs tors. theta energy: -223.886 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2449.093725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.093725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.617608 (E_RNA) where: Base-Base interactions energy: -1745.245 where: short stacking energy: -720.852 Base-Backbone interact. energy: -3.222 local terms energy: -705.150868 where: bonds (distance) C4'-P energy: -111.660 bonds (distance) P-C4' energy: -132.942 flat angles C4'-P-C4' energy: -152.529 flat angles P-C4'-P energy: -91.435 tors. eta vs tors. theta energy: -216.586 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2498.396905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.396905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.392076 (E_RNA) where: Base-Base interactions energy: -1812.366 where: short stacking energy: -734.330 Base-Backbone interact. energy: -2.771 local terms energy: -686.255118 where: bonds (distance) C4'-P energy: -114.133 bonds (distance) P-C4' energy: -100.634 flat angles C4'-P-C4' energy: -142.562 flat angles P-C4'-P energy: -101.321 tors. eta vs tors. theta energy: -227.606 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2275.157011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.157011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.736767 (E_RNA) where: Base-Base interactions energy: -1595.064 where: short stacking energy: -662.336 Base-Backbone interact. energy: -1.974 local terms energy: -686.698676 where: bonds (distance) C4'-P energy: -116.190 bonds (distance) P-C4' energy: -137.555 flat angles C4'-P-C4' energy: -158.828 flat angles P-C4'-P energy: -88.014 tors. eta vs tors. theta energy: -186.112 Dist. restrs. and SS energy: 8.580 (S_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: 206 Temperature: 1.300000 Total energy: -2266.618574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.618574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.875410 (E_RNA) where: Base-Base interactions energy: -1614.203 where: short stacking energy: -666.471 Base-Backbone interact. energy: 0.333 local terms energy: -665.005107 where: bonds (distance) C4'-P energy: -134.126 bonds (distance) P-C4' energy: -86.774 flat angles C4'-P-C4' energy: -155.705 flat angles P-C4'-P energy: -90.035 tors. eta vs tors. theta energy: -198.366 Dist. restrs. and SS energy: 12.257 (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: 206 Temperature: 1.350000 Total energy: -2072.270464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.270464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.058123 (E_RNA) where: Base-Base interactions energy: -1457.446 where: short stacking energy: -614.776 Base-Backbone interact. energy: 3.152 local terms energy: -636.763906 where: bonds (distance) C4'-P energy: -118.396 bonds (distance) P-C4' energy: -117.222 flat angles C4'-P-C4' energy: -141.107 flat angles P-C4'-P energy: -78.181 tors. eta vs tors. theta energy: -181.858 Dist. restrs. and SS energy: 18.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2847.452273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.452273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.523665 (E_RNA) where: Base-Base interactions energy: -2049.882 where: short stacking energy: -860.579 Base-Backbone interact. energy: -3.853 local terms energy: -799.788216 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -119.749 flat angles C4'-P-C4' energy: -171.167 flat angles P-C4'-P energy: -111.255 tors. eta vs tors. theta energy: -252.901 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2779.893624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.893624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.128161 (E_RNA) where: Base-Base interactions energy: -1943.828 where: short stacking energy: -847.517 Base-Backbone interact. energy: -0.160 local terms energy: -841.139513 where: bonds (distance) C4'-P energy: -136.600 bonds (distance) P-C4' energy: -149.989 flat angles C4'-P-C4' energy: -178.397 flat angles P-C4'-P energy: -111.627 tors. eta vs tors. theta energy: -264.526 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2727.736803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.736803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.703622 (E_RNA) where: Base-Base interactions energy: -1951.528 where: short stacking energy: -833.652 Base-Backbone interact. energy: -3.562 local terms energy: -776.613673 where: bonds (distance) C4'-P energy: -128.979 bonds (distance) P-C4' energy: -137.786 flat angles C4'-P-C4' energy: -156.016 flat angles P-C4'-P energy: -104.097 tors. eta vs tors. theta energy: -249.736 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2716.715367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.715367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.008804 (E_RNA) where: Base-Base interactions energy: -1909.676 where: short stacking energy: -832.159 Base-Backbone interact. energy: -3.517 local terms energy: -811.815695 where: bonds (distance) C4'-P energy: -147.625 bonds (distance) P-C4' energy: -125.999 flat angles C4'-P-C4' energy: -162.718 flat angles P-C4'-P energy: -116.931 tors. eta vs tors. theta energy: -258.543 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2507.640512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.640512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.348873 (E_RNA) where: Base-Base interactions energy: -1753.156 where: short stacking energy: -762.988 Base-Backbone interact. energy: -2.805 local terms energy: -753.388054 where: bonds (distance) C4'-P energy: -131.456 bonds (distance) P-C4' energy: -138.023 flat angles C4'-P-C4' energy: -164.093 flat angles P-C4'-P energy: -106.076 tors. eta vs tors. theta energy: -213.739 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2479.851991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.851991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.858193 (E_RNA) where: Base-Base interactions energy: -1774.368 where: short stacking energy: -730.838 Base-Backbone interact. energy: -3.728 local terms energy: -705.763041 where: bonds (distance) C4'-P energy: -129.569 bonds (distance) P-C4' energy: -123.593 flat angles C4'-P-C4' energy: -140.413 flat angles P-C4'-P energy: -102.802 tors. eta vs tors. theta energy: -209.386 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2465.880640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.880640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.301211 (E_RNA) where: Base-Base interactions energy: -1726.938 where: short stacking energy: -727.793 Base-Backbone interact. energy: -3.013 local terms energy: -740.350207 where: bonds (distance) C4'-P energy: -129.858 bonds (distance) P-C4' energy: -129.461 flat angles C4'-P-C4' energy: -155.082 flat angles P-C4'-P energy: -99.862 tors. eta vs tors. theta energy: -226.087 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2319.379338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.379338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.179271 (E_RNA) where: Base-Base interactions energy: -1662.948 where: short stacking energy: -676.223 Base-Backbone interact. energy: 1.398 local terms energy: -664.629129 where: bonds (distance) C4'-P energy: -131.016 bonds (distance) P-C4' energy: -114.488 flat angles C4'-P-C4' energy: -130.743 flat angles P-C4'-P energy: -92.867 tors. eta vs tors. theta energy: -195.515 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2213.386881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.386881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.629026 (E_RNA) where: Base-Base interactions energy: -1584.448 where: short stacking energy: -664.754 Base-Backbone interact. energy: 1.203 local terms energy: -634.384698 where: bonds (distance) C4'-P energy: -107.183 bonds (distance) P-C4' energy: -87.860 flat angles C4'-P-C4' energy: -151.501 flat angles P-C4'-P energy: -89.716 tors. eta vs tors. theta energy: -198.124 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -2076.614459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.614459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.960678 (E_RNA) where: Base-Base interactions energy: -1518.133 where: short stacking energy: -621.389 Base-Backbone interact. energy: 12.053 local terms energy: -580.880201 where: bonds (distance) C4'-P energy: -96.236 bonds (distance) P-C4' energy: -100.313 flat angles C4'-P-C4' energy: -132.355 flat angles P-C4'-P energy: -81.022 tors. eta vs tors. theta energy: -170.955 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2851.375140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.375140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.283367 (E_RNA) where: Base-Base interactions energy: -2015.676 where: short stacking energy: -861.245 Base-Backbone interact. energy: -2.802 local terms energy: -837.805264 where: bonds (distance) C4'-P energy: -146.520 bonds (distance) P-C4' energy: -153.074 flat angles C4'-P-C4' energy: -174.670 flat angles P-C4'-P energy: -114.041 tors. eta vs tors. theta energy: -249.499 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2812.634944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.634944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.002962 (E_RNA) where: Base-Base interactions energy: -1953.201 where: short stacking energy: -857.295 Base-Backbone interact. energy: -1.885 local terms energy: -863.917444 where: bonds (distance) C4'-P energy: -143.197 bonds (distance) P-C4' energy: -159.387 flat angles C4'-P-C4' energy: -176.775 flat angles P-C4'-P energy: -125.532 tors. eta vs tors. theta energy: -259.027 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2717.512327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.512327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.209162 (E_RNA) where: Base-Base interactions energy: -1917.621 where: short stacking energy: -817.954 Base-Backbone interact. energy: -3.070 local terms energy: -799.518566 where: bonds (distance) C4'-P energy: -142.247 bonds (distance) P-C4' energy: -141.854 flat angles C4'-P-C4' energy: -166.210 flat angles P-C4'-P energy: -106.385 tors. eta vs tors. theta energy: -242.822 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2696.502538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.502538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.515000 (E_RNA) where: Base-Base interactions energy: -1924.245 where: short stacking energy: -828.286 Base-Backbone interact. energy: -0.426 local terms energy: -778.844062 where: bonds (distance) C4'-P energy: -120.254 bonds (distance) P-C4' energy: -137.740 flat angles C4'-P-C4' energy: -166.995 flat angles P-C4'-P energy: -99.150 tors. eta vs tors. theta energy: -254.706 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2573.435964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.435964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.573056 (E_RNA) where: Base-Base interactions energy: -1830.131 where: short stacking energy: -759.243 Base-Backbone interact. energy: 4.364 local terms energy: -752.806528 where: bonds (distance) C4'-P energy: -139.080 bonds (distance) P-C4' energy: -130.471 flat angles C4'-P-C4' energy: -166.456 flat angles P-C4'-P energy: -102.294 tors. eta vs tors. theta energy: -214.506 Dist. restrs. and SS energy: 5.137 (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: 208 Temperature: 1.150000 Total energy: -2424.087374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.087374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.328811 (E_RNA) where: Base-Base interactions energy: -1705.857 where: short stacking energy: -702.417 Base-Backbone interact. energy: -3.494 local terms energy: -717.977914 where: bonds (distance) C4'-P energy: -133.470 bonds (distance) P-C4' energy: -121.615 flat angles C4'-P-C4' energy: -151.559 flat angles P-C4'-P energy: -96.420 tors. eta vs tors. theta energy: -214.914 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2459.348101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.348101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.196805 (E_RNA) where: Base-Base interactions energy: -1715.307 where: short stacking energy: -725.829 Base-Backbone interact. energy: -2.151 local terms energy: -745.738654 where: bonds (distance) C4'-P energy: -134.216 bonds (distance) P-C4' energy: -135.996 flat angles C4'-P-C4' energy: -151.474 flat angles P-C4'-P energy: -87.632 tors. eta vs tors. theta energy: -236.420 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: 208 Temperature: 1.250000 Total energy: -2330.956350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.956350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.578447 (E_RNA) where: Base-Base interactions energy: -1634.038 where: short stacking energy: -701.378 Base-Backbone interact. energy: -2.591 local terms energy: -699.949924 where: bonds (distance) C4'-P energy: -122.849 bonds (distance) P-C4' energy: -129.947 flat angles C4'-P-C4' energy: -143.286 flat angles P-C4'-P energy: -91.675 tors. eta vs tors. theta energy: -212.194 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2238.334488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.334488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.157977 (E_RNA) where: Base-Base interactions energy: -1610.746 where: short stacking energy: -656.177 Base-Backbone interact. energy: 0.628 local terms energy: -633.039642 where: bonds (distance) C4'-P energy: -112.529 bonds (distance) P-C4' energy: -120.858 flat angles C4'-P-C4' energy: -134.426 flat angles P-C4'-P energy: -70.299 tors. eta vs tors. theta energy: -194.927 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -2076.559613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.559613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.098630 (E_RNA) where: Base-Base interactions energy: -1485.965 where: short stacking energy: -599.618 Base-Backbone interact. energy: 0.402 local terms energy: -601.535487 where: bonds (distance) C4'-P energy: -108.781 bonds (distance) P-C4' energy: -117.550 flat angles C4'-P-C4' energy: -122.127 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -180.551 Dist. restrs. and SS energy: 10.539 (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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2832.699880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.699880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.962229 (E_RNA) where: Base-Base interactions energy: -2006.639 where: short stacking energy: -864.032 Base-Backbone interact. energy: -1.536 local terms energy: -829.786594 where: bonds (distance) C4'-P energy: -136.115 bonds (distance) P-C4' energy: -147.939 flat angles C4'-P-C4' energy: -174.613 flat angles P-C4'-P energy: -116.743 tors. eta vs tors. theta energy: -254.376 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2769.651652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.678398 (E_RNA) where: Base-Base interactions energy: -1967.190 where: short stacking energy: -846.342 Base-Backbone interact. energy: -2.694 local terms energy: -804.794202 where: bonds (distance) C4'-P energy: -116.333 bonds (distance) P-C4' energy: -129.021 flat angles C4'-P-C4' energy: -174.086 flat angles P-C4'-P energy: -129.938 tors. eta vs tors. theta energy: -255.416 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2726.625545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.625545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.697700 (E_RNA) where: Base-Base interactions energy: -1945.130 where: short stacking energy: -838.312 Base-Backbone interact. energy: -0.470 local terms energy: -784.097555 where: bonds (distance) C4'-P energy: -135.546 bonds (distance) P-C4' energy: -140.663 flat angles C4'-P-C4' energy: -169.023 flat angles P-C4'-P energy: -91.673 tors. eta vs tors. theta energy: -247.192 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2671.529046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.529046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.779082 (E_RNA) where: Base-Base interactions energy: -1890.769 where: short stacking energy: -823.696 Base-Backbone interact. energy: 0.125 local terms energy: -786.134972 where: bonds (distance) C4'-P energy: -132.199 bonds (distance) P-C4' energy: -119.737 flat angles C4'-P-C4' energy: -170.547 flat angles P-C4'-P energy: -107.869 tors. eta vs tors. theta energy: -255.783 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2514.412341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.412341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.692900 (E_RNA) where: Base-Base interactions energy: -1779.228 where: short stacking energy: -741.746 Base-Backbone interact. energy: -1.841 local terms energy: -737.624033 where: bonds (distance) C4'-P energy: -138.098 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -153.735 flat angles P-C4'-P energy: -94.831 tors. eta vs tors. theta energy: -217.155 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2469.678561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.678561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.249965 (E_RNA) where: Base-Base interactions energy: -1720.347 where: short stacking energy: -713.801 Base-Backbone interact. energy: -2.104 local terms energy: -750.799228 where: bonds (distance) C4'-P energy: -117.915 bonds (distance) P-C4' energy: -139.037 flat angles C4'-P-C4' energy: -164.009 flat angles P-C4'-P energy: -115.036 tors. eta vs tors. theta energy: -214.803 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2422.835500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.835500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.876499 (E_RNA) where: Base-Base interactions energy: -1734.733 where: short stacking energy: -731.640 Base-Backbone interact. energy: 0.785 local terms energy: -691.928068 where: bonds (distance) C4'-P energy: -123.310 bonds (distance) P-C4' energy: -105.389 flat angles C4'-P-C4' energy: -158.374 flat angles P-C4'-P energy: -97.450 tors. eta vs tors. theta energy: -207.405 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2315.647065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.647065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.152166 (E_RNA) where: Base-Base interactions energy: -1653.350 where: short stacking energy: -671.801 Base-Backbone interact. energy: -2.371 local terms energy: -663.431085 where: bonds (distance) C4'-P energy: -105.719 bonds (distance) P-C4' energy: -136.901 flat angles C4'-P-C4' energy: -132.129 flat angles P-C4'-P energy: -91.480 tors. eta vs tors. theta energy: -197.202 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2225.499650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.499650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.862023 (E_RNA) where: Base-Base interactions energy: -1575.216 where: short stacking energy: -656.323 Base-Backbone interact. energy: 3.011 local terms energy: -658.657573 where: bonds (distance) C4'-P energy: -104.613 bonds (distance) P-C4' energy: -127.505 flat angles C4'-P-C4' energy: -142.266 flat angles P-C4'-P energy: -94.955 tors. eta vs tors. theta energy: -189.318 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -2041.406708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.406708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.386687 (E_RNA) where: Base-Base interactions energy: -1496.574 where: short stacking energy: -618.093 Base-Backbone interact. energy: -2.624 local terms energy: -559.188011 where: bonds (distance) C4'-P energy: -89.999 bonds (distance) P-C4' energy: -104.716 flat angles C4'-P-C4' energy: -133.764 flat angles P-C4'-P energy: -68.628 tors. eta vs tors. theta energy: -162.082 Dist. restrs. and SS energy: 16.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2871.426185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.426185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.918379 (E_RNA) where: Base-Base interactions energy: -2008.052 where: short stacking energy: -839.157 Base-Backbone interact. energy: -2.716 local terms energy: -867.150445 where: bonds (distance) C4'-P energy: -152.812 bonds (distance) P-C4' energy: -165.874 flat angles C4'-P-C4' energy: -179.148 flat angles P-C4'-P energy: -109.295 tors. eta vs tors. theta energy: -260.022 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2806.073524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.073524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.912117 (E_RNA) where: Base-Base interactions energy: -2007.790 where: short stacking energy: -849.730 Base-Backbone interact. energy: -0.680 local terms energy: -802.441584 where: bonds (distance) C4'-P energy: -141.435 bonds (distance) P-C4' energy: -137.495 flat angles C4'-P-C4' energy: -166.866 flat angles P-C4'-P energy: -114.670 tors. eta vs tors. theta energy: -241.975 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2756.312032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.312032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.453237 (E_RNA) where: Base-Base interactions energy: -1984.134 where: short stacking energy: -833.132 Base-Backbone interact. energy: 1.157 local terms energy: -776.475948 where: bonds (distance) C4'-P energy: -141.174 bonds (distance) P-C4' energy: -127.225 flat angles C4'-P-C4' energy: -147.693 flat angles P-C4'-P energy: -108.278 tors. eta vs tors. theta energy: -252.106 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2707.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.127650 (E_RNA) where: Base-Base interactions energy: -1906.208 where: short stacking energy: -838.689 Base-Backbone interact. energy: -4.288 local terms energy: -802.631808 where: bonds (distance) C4'-P energy: -138.993 bonds (distance) P-C4' energy: -129.710 flat angles C4'-P-C4' energy: -168.913 flat angles P-C4'-P energy: -118.481 tors. eta vs tors. theta energy: -246.534 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2531.304761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.142738 (E_RNA) where: Base-Base interactions energy: -1800.091 where: short stacking energy: -754.595 Base-Backbone interact. energy: 4.419 local terms energy: -738.471426 where: bonds (distance) C4'-P energy: -126.147 bonds (distance) P-C4' energy: -128.055 flat angles C4'-P-C4' energy: -155.910 flat angles P-C4'-P energy: -100.596 tors. eta vs tors. theta energy: -227.764 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2488.985458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.985458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.687474 (E_RNA) where: Base-Base interactions energy: -1771.703 where: short stacking energy: -743.663 Base-Backbone interact. energy: 0.079 local terms energy: -721.063148 where: bonds (distance) C4'-P energy: -120.219 bonds (distance) P-C4' energy: -119.782 flat angles C4'-P-C4' energy: -162.556 flat angles P-C4'-P energy: -103.859 tors. eta vs tors. theta energy: -214.646 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2472.280049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.280049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.891010 (E_RNA) where: Base-Base interactions energy: -1739.586 where: short stacking energy: -741.554 Base-Backbone interact. energy: -0.144 local terms energy: -735.160802 where: bonds (distance) C4'-P energy: -130.160 bonds (distance) P-C4' energy: -132.829 flat angles C4'-P-C4' energy: -154.800 flat angles P-C4'-P energy: -94.043 tors. eta vs tors. theta energy: -223.330 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2302.664538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.664538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.713368 (E_RNA) where: Base-Base interactions energy: -1646.891 where: short stacking energy: -676.134 Base-Backbone interact. energy: -1.161 local terms energy: -656.661469 where: bonds (distance) C4'-P energy: -117.471 bonds (distance) P-C4' energy: -90.840 flat angles C4'-P-C4' energy: -159.767 flat angles P-C4'-P energy: -88.555 tors. eta vs tors. theta energy: -200.029 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -2269.371492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.371492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.407869 (E_RNA) where: Base-Base interactions energy: -1623.900 where: short stacking energy: -686.780 Base-Backbone interact. energy: 0.306 local terms energy: -648.813395 where: bonds (distance) C4'-P energy: -120.824 bonds (distance) P-C4' energy: -110.599 flat angles C4'-P-C4' energy: -133.427 flat angles P-C4'-P energy: -85.690 tors. eta vs tors. theta energy: -198.273 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -2125.484248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.484248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.838647 (E_RNA) where: Base-Base interactions energy: -1507.690 where: short stacking energy: -629.594 Base-Backbone interact. energy: -1.247 local terms energy: -623.901874 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -113.846 flat angles C4'-P-C4' energy: -145.283 flat angles P-C4'-P energy: -75.604 tors. eta vs tors. theta energy: -178.761 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2827.570948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.570948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.884540 (E_RNA) where: Base-Base interactions energy: -1980.302 where: short stacking energy: -845.475 Base-Backbone interact. energy: -0.482 local terms energy: -852.100314 where: bonds (distance) C4'-P energy: -149.193 bonds (distance) P-C4' energy: -152.696 flat angles C4'-P-C4' energy: -173.379 flat angles P-C4'-P energy: -114.375 tors. eta vs tors. theta energy: -262.457 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2785.701732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.701732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.699428 (E_RNA) where: Base-Base interactions energy: -1962.899 where: short stacking energy: -831.719 Base-Backbone interact. energy: -3.068 local terms energy: -824.732461 where: bonds (distance) C4'-P energy: -140.750 bonds (distance) P-C4' energy: -152.797 flat angles C4'-P-C4' energy: -169.292 flat angles P-C4'-P energy: -109.298 tors. eta vs tors. theta energy: -252.596 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2761.623816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.623816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.978774 (E_RNA) where: Base-Base interactions energy: -1957.486 where: short stacking energy: -835.240 Base-Backbone interact. energy: 0.139 local terms energy: -808.631945 where: bonds (distance) C4'-P energy: -130.877 bonds (distance) P-C4' energy: -138.389 flat angles C4'-P-C4' energy: -175.352 flat angles P-C4'-P energy: -103.504 tors. eta vs tors. theta energy: -260.510 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2658.195806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.195806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.157173 (E_RNA) where: Base-Base interactions energy: -1871.931 where: short stacking energy: -823.388 Base-Backbone interact. energy: -1.181 local terms energy: -791.045416 where: bonds (distance) C4'-P energy: -129.984 bonds (distance) P-C4' energy: -142.043 flat angles C4'-P-C4' energy: -156.897 flat angles P-C4'-P energy: -112.855 tors. eta vs tors. theta energy: -249.267 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2540.019256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.019256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.806201 (E_RNA) where: Base-Base interactions energy: -1782.228 where: short stacking energy: -737.533 Base-Backbone interact. energy: -1.557 local terms energy: -760.020859 where: bonds (distance) C4'-P energy: -127.784 bonds (distance) P-C4' energy: -141.001 flat angles C4'-P-C4' energy: -161.357 flat angles P-C4'-P energy: -112.780 tors. eta vs tors. theta energy: -217.099 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2443.963456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.963456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.516179 (E_RNA) where: Base-Base interactions energy: -1725.639 where: short stacking energy: -707.050 Base-Backbone interact. energy: -2.889 local terms energy: -717.988717 where: bonds (distance) C4'-P energy: -117.051 bonds (distance) P-C4' energy: -128.376 flat angles C4'-P-C4' energy: -159.138 flat angles P-C4'-P energy: -97.897 tors. eta vs tors. theta energy: -215.526 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2441.536105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.536105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.856239 (E_RNA) where: Base-Base interactions energy: -1742.067 where: short stacking energy: -740.164 Base-Backbone interact. energy: -1.066 local terms energy: -703.723214 where: bonds (distance) C4'-P energy: -124.045 bonds (distance) P-C4' energy: -134.661 flat angles C4'-P-C4' energy: -133.850 flat angles P-C4'-P energy: -98.868 tors. eta vs tors. theta energy: -212.299 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2283.280342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.280342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.488548 (E_RNA) where: Base-Base interactions energy: -1622.102 where: short stacking energy: -682.595 Base-Backbone interact. energy: -1.031 local terms energy: -666.355919 where: bonds (distance) C4'-P energy: -96.611 bonds (distance) P-C4' energy: -136.682 flat angles C4'-P-C4' energy: -128.356 flat angles P-C4'-P energy: -87.515 tors. eta vs tors. theta energy: -217.191 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2192.098439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.098439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.354648 (E_RNA) where: Base-Base interactions energy: -1534.404 where: short stacking energy: -635.018 Base-Backbone interact. energy: 4.542 local terms energy: -673.493106 where: bonds (distance) C4'-P energy: -121.088 bonds (distance) P-C4' energy: -127.212 flat angles C4'-P-C4' energy: -131.590 flat angles P-C4'-P energy: -91.114 tors. eta vs tors. theta energy: -202.490 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -2065.859260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.859260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.652635 (E_RNA) where: Base-Base interactions energy: -1466.226 where: short stacking energy: -590.907 Base-Backbone interact. energy: 0.085 local terms energy: -604.512001 where: bonds (distance) C4'-P energy: -115.777 bonds (distance) P-C4' energy: -131.445 flat angles C4'-P-C4' energy: -115.806 flat angles P-C4'-P energy: -81.088 tors. eta vs tors. theta energy: -160.396 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2841.905002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.905002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.647182 (E_RNA) where: Base-Base interactions energy: -2004.971 where: short stacking energy: -872.533 Base-Backbone interact. energy: -1.340 local terms energy: -842.336083 where: bonds (distance) C4'-P energy: -142.305 bonds (distance) P-C4' energy: -148.876 flat angles C4'-P-C4' energy: -173.033 flat angles P-C4'-P energy: -118.851 tors. eta vs tors. theta energy: -259.271 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2833.066324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.066324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.911315 (E_RNA) where: Base-Base interactions energy: -2018.900 where: short stacking energy: -856.152 Base-Backbone interact. energy: -2.615 local terms energy: -816.397088 where: bonds (distance) C4'-P energy: -134.448 bonds (distance) P-C4' energy: -150.260 flat angles C4'-P-C4' energy: -164.925 flat angles P-C4'-P energy: -105.720 tors. eta vs tors. theta energy: -261.044 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: 212 Temperature: 1.000000 Total energy: -2757.374046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.374046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.821017 (E_RNA) where: Base-Base interactions energy: -1934.989 where: short stacking energy: -835.740 Base-Backbone interact. energy: -2.571 local terms energy: -823.261136 where: bonds (distance) C4'-P energy: -136.794 bonds (distance) P-C4' energy: -142.240 flat angles C4'-P-C4' energy: -163.514 flat angles P-C4'-P energy: -126.313 tors. eta vs tors. theta energy: -254.400 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: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2633.931599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.931599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.224601 (E_RNA) where: Base-Base interactions energy: -1858.840 where: short stacking energy: -793.364 Base-Backbone interact. energy: 1.915 local terms energy: -784.300100 where: bonds (distance) C4'-P energy: -133.891 bonds (distance) P-C4' energy: -127.138 flat angles C4'-P-C4' energy: -165.138 flat angles P-C4'-P energy: -114.928 tors. eta vs tors. theta energy: -243.204 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2569.133460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.133460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.697516 (E_RNA) where: Base-Base interactions energy: -1830.169 where: short stacking energy: -756.027 Base-Backbone interact. energy: 0.494 local terms energy: -743.022366 where: bonds (distance) C4'-P energy: -127.354 bonds (distance) P-C4' energy: -145.321 flat angles C4'-P-C4' energy: -149.639 flat angles P-C4'-P energy: -93.732 tors. eta vs tors. theta energy: -226.976 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2486.620602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.620602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.732009 (E_RNA) where: Base-Base interactions energy: -1763.282 where: short stacking energy: -774.760 Base-Backbone interact. energy: -1.921 local terms energy: -728.528454 where: bonds (distance) C4'-P energy: -119.728 bonds (distance) P-C4' energy: -117.148 flat angles C4'-P-C4' energy: -161.531 flat angles P-C4'-P energy: -103.493 tors. eta vs tors. theta energy: -226.628 Dist. restrs. and SS energy: 7.111 (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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2428.089516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.089516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.042078 (E_RNA) where: Base-Base interactions energy: -1735.637 where: short stacking energy: -720.468 Base-Backbone interact. energy: 0.335 local terms energy: -698.740080 where: bonds (distance) C4'-P energy: -137.724 bonds (distance) P-C4' energy: -116.353 flat angles C4'-P-C4' energy: -146.261 flat angles P-C4'-P energy: -88.813 tors. eta vs tors. theta energy: -209.589 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2310.983219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.983219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.917694 (E_RNA) where: Base-Base interactions energy: -1624.822 where: short stacking energy: -683.357 Base-Backbone interact. energy: -2.108 local terms energy: -687.987189 where: bonds (distance) C4'-P energy: -117.259 bonds (distance) P-C4' energy: -130.808 flat angles C4'-P-C4' energy: -148.525 flat angles P-C4'-P energy: -92.931 tors. eta vs tors. theta energy: -198.464 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -2233.830198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.830198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.374049 (E_RNA) where: Base-Base interactions energy: -1607.089 where: short stacking energy: -654.157 Base-Backbone interact. energy: -3.094 local terms energy: -631.190968 where: bonds (distance) C4'-P energy: -110.752 bonds (distance) P-C4' energy: -121.379 flat angles C4'-P-C4' energy: -136.116 flat angles P-C4'-P energy: -73.916 tors. eta vs tors. theta energy: -189.028 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -2109.866602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.866602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.331735 (E_RNA) where: Base-Base interactions energy: -1520.592 where: short stacking energy: -635.327 Base-Backbone interact. energy: -1.409 local terms energy: -594.330938 where: bonds (distance) C4'-P energy: -95.035 bonds (distance) P-C4' energy: -101.812 flat angles C4'-P-C4' energy: -122.108 flat angles P-C4'-P energy: -83.251 tors. eta vs tors. theta energy: -192.125 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2860.778421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.778421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.332489 (E_RNA) where: Base-Base interactions energy: -2022.221 where: short stacking energy: -870.278 Base-Backbone interact. energy: 0.860 local terms energy: -844.971044 where: bonds (distance) C4'-P energy: -145.816 bonds (distance) P-C4' energy: -141.654 flat angles C4'-P-C4' energy: -173.177 flat angles P-C4'-P energy: -120.754 tors. eta vs tors. theta energy: -263.570 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2809.839663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.839663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.119843 (E_RNA) where: Base-Base interactions energy: -1967.418 where: short stacking energy: -860.607 Base-Backbone interact. energy: -1.272 local terms energy: -845.430239 where: bonds (distance) C4'-P energy: -146.109 bonds (distance) P-C4' energy: -143.178 flat angles C4'-P-C4' energy: -177.583 flat angles P-C4'-P energy: -112.648 tors. eta vs tors. theta energy: -265.913 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2729.912423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.912423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.368326 (E_RNA) where: Base-Base interactions energy: -1917.449 where: short stacking energy: -816.296 Base-Backbone interact. energy: -0.485 local terms energy: -815.434365 where: bonds (distance) C4'-P energy: -132.729 bonds (distance) P-C4' energy: -143.011 flat angles C4'-P-C4' energy: -172.306 flat angles P-C4'-P energy: -119.699 tors. eta vs tors. theta energy: -247.689 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: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2670.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.277428 (E_RNA) where: Base-Base interactions energy: -1890.620 where: short stacking energy: -797.579 Base-Backbone interact. energy: -1.601 local terms energy: -785.056640 where: bonds (distance) C4'-P energy: -139.412 bonds (distance) P-C4' energy: -149.657 flat angles C4'-P-C4' energy: -159.858 flat angles P-C4'-P energy: -97.942 tors. eta vs tors. theta energy: -238.187 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2580.508350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.508350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.697878 (E_RNA) where: Base-Base interactions energy: -1812.995 where: short stacking energy: -767.489 Base-Backbone interact. energy: -1.732 local terms energy: -767.970531 where: bonds (distance) C4'-P energy: -134.049 bonds (distance) P-C4' energy: -135.037 flat angles C4'-P-C4' energy: -165.310 flat angles P-C4'-P energy: -111.503 tors. eta vs tors. theta energy: -222.072 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2478.665678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.665678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.596630 (E_RNA) where: Base-Base interactions energy: -1739.465 where: short stacking energy: -723.775 Base-Backbone interact. energy: -0.469 local terms energy: -745.662485 where: bonds (distance) C4'-P energy: -128.034 bonds (distance) P-C4' energy: -140.867 flat angles C4'-P-C4' energy: -145.348 flat angles P-C4'-P energy: -108.066 tors. eta vs tors. theta energy: -223.348 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2433.628406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.628406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.283257 (E_RNA) where: Base-Base interactions energy: -1690.111 where: short stacking energy: -723.211 Base-Backbone interact. energy: -1.519 local terms energy: -745.652748 where: bonds (distance) C4'-P energy: -134.245 bonds (distance) P-C4' energy: -133.521 flat angles C4'-P-C4' energy: -163.768 flat angles P-C4'-P energy: -89.489 tors. eta vs tors. theta energy: -224.629 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2266.123389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.123389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.436738 (E_RNA) where: Base-Base interactions energy: -1595.081 where: short stacking energy: -669.284 Base-Backbone interact. energy: -2.980 local terms energy: -672.375409 where: bonds (distance) C4'-P energy: -120.160 bonds (distance) P-C4' energy: -119.144 flat angles C4'-P-C4' energy: -138.376 flat angles P-C4'-P energy: -87.605 tors. eta vs tors. theta energy: -207.090 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2195.213933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.213933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.522380 (E_RNA) where: Base-Base interactions energy: -1581.763 where: short stacking energy: -654.256 Base-Backbone interact. energy: -0.437 local terms energy: -619.322637 where: bonds (distance) C4'-P energy: -94.913 bonds (distance) P-C4' energy: -107.116 flat angles C4'-P-C4' energy: -128.058 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -195.028 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -2068.468294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.468294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.112694 (E_RNA) where: Base-Base interactions energy: -1467.860 where: short stacking energy: -590.981 Base-Backbone interact. energy: -2.721 local terms energy: -605.531044 where: bonds (distance) C4'-P energy: -111.613 bonds (distance) P-C4' energy: -117.151 flat angles C4'-P-C4' energy: -142.139 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -174.971 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2856.450637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.450637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.059489 (E_RNA) where: Base-Base interactions energy: -2002.173 where: short stacking energy: -877.780 Base-Backbone interact. energy: -2.773 local terms energy: -858.113636 where: bonds (distance) C4'-P energy: -150.993 bonds (distance) P-C4' energy: -146.816 flat angles C4'-P-C4' energy: -176.425 flat angles P-C4'-P energy: -114.357 tors. eta vs tors. theta energy: -269.523 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2794.478678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.478678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.166190 (E_RNA) where: Base-Base interactions energy: -1964.818 where: short stacking energy: -853.184 Base-Backbone interact. energy: -1.543 local terms energy: -833.805653 where: bonds (distance) C4'-P energy: -161.660 bonds (distance) P-C4' energy: -126.851 flat angles C4'-P-C4' energy: -175.740 flat angles P-C4'-P energy: -107.127 tors. eta vs tors. theta energy: -262.428 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2722.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.643150 (E_RNA) where: Base-Base interactions energy: -1909.906 where: short stacking energy: -816.568 Base-Backbone interact. energy: -2.453 local terms energy: -813.284058 where: bonds (distance) C4'-P energy: -148.874 bonds (distance) P-C4' energy: -136.169 flat angles C4'-P-C4' energy: -170.818 flat angles P-C4'-P energy: -107.190 tors. eta vs tors. theta energy: -250.233 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2664.815152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.815152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.527616 (E_RNA) where: Base-Base interactions energy: -1872.568 where: short stacking energy: -818.477 Base-Backbone interact. energy: 0.853 local terms energy: -798.812106 where: bonds (distance) C4'-P energy: -130.297 bonds (distance) P-C4' energy: -144.589 flat angles C4'-P-C4' energy: -164.563 flat angles P-C4'-P energy: -106.871 tors. eta vs tors. theta energy: -252.492 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2570.158268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.158268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.837782 (E_RNA) where: Base-Base interactions energy: -1809.016 where: short stacking energy: -743.642 Base-Backbone interact. energy: -3.593 local terms energy: -761.228886 where: bonds (distance) C4'-P energy: -140.536 bonds (distance) P-C4' energy: -132.614 flat angles C4'-P-C4' energy: -153.005 flat angles P-C4'-P energy: -109.496 tors. eta vs tors. theta energy: -225.579 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2480.528047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.528047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.198856 (E_RNA) where: Base-Base interactions energy: -1770.270 where: short stacking energy: -740.972 Base-Backbone interact. energy: -1.907 local terms energy: -714.021331 where: bonds (distance) C4'-P energy: -108.960 bonds (distance) P-C4' energy: -138.480 flat angles C4'-P-C4' energy: -156.106 flat angles P-C4'-P energy: -91.030 tors. eta vs tors. theta energy: -219.444 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2395.344409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.344409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.877920 (E_RNA) where: Base-Base interactions energy: -1669.856 where: short stacking energy: -720.233 Base-Backbone interact. energy: 5.359 local terms energy: -734.380747 where: bonds (distance) C4'-P energy: -127.315 bonds (distance) P-C4' energy: -129.056 flat angles C4'-P-C4' energy: -153.170 flat angles P-C4'-P energy: -100.557 tors. eta vs tors. theta energy: -224.282 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2322.572481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.572481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.254310 (E_RNA) where: Base-Base interactions energy: -1620.174 where: short stacking energy: -705.395 Base-Backbone interact. energy: -0.806 local terms energy: -706.274544 where: bonds (distance) C4'-P energy: -96.846 bonds (distance) P-C4' energy: -126.864 flat angles C4'-P-C4' energy: -159.939 flat angles P-C4'-P energy: -102.725 tors. eta vs tors. theta energy: -219.901 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -2169.849082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.849082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.038923 (E_RNA) where: Base-Base interactions energy: -1549.964 where: short stacking energy: -653.093 Base-Backbone interact. energy: -1.373 local terms energy: -630.701201 where: bonds (distance) C4'-P energy: -131.848 bonds (distance) P-C4' energy: -112.767 flat angles C4'-P-C4' energy: -138.885 flat angles P-C4'-P energy: -69.878 tors. eta vs tors. theta energy: -177.323 Dist. restrs. and SS energy: 12.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -2083.747385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.747385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.028006 (E_RNA) where: Base-Base interactions energy: -1465.520 where: short stacking energy: -599.251 Base-Backbone interact. energy: 1.089 local terms energy: -624.597761 where: bonds (distance) C4'-P energy: -106.616 bonds (distance) P-C4' energy: -115.605 flat angles C4'-P-C4' energy: -137.095 flat angles P-C4'-P energy: -91.352 tors. eta vs tors. theta energy: -173.930 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2842.363530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.363530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.915283 (E_RNA) where: Base-Base interactions energy: -1982.411 where: short stacking energy: -855.238 Base-Backbone interact. energy: -3.210 local terms energy: -863.294199 where: bonds (distance) C4'-P energy: -150.299 bonds (distance) P-C4' energy: -158.309 flat angles C4'-P-C4' energy: -168.811 flat angles P-C4'-P energy: -123.403 tors. eta vs tors. theta energy: -262.472 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2818.600609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.600609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.012147 (E_RNA) where: Base-Base interactions energy: -1985.963 where: short stacking energy: -858.908 Base-Backbone interact. energy: -1.214 local terms energy: -836.834927 where: bonds (distance) C4'-P energy: -139.570 bonds (distance) P-C4' energy: -143.075 flat angles C4'-P-C4' energy: -175.215 flat angles P-C4'-P energy: -118.201 tors. eta vs tors. theta energy: -260.773 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: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2766.168032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.168032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.282006 (E_RNA) where: Base-Base interactions energy: -1955.361 where: short stacking energy: -811.717 Base-Backbone interact. energy: -1.822 local terms energy: -811.098812 where: bonds (distance) C4'-P energy: -137.252 bonds (distance) P-C4' energy: -152.839 flat angles C4'-P-C4' energy: -164.482 flat angles P-C4'-P energy: -106.862 tors. eta vs tors. theta energy: -249.664 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2668.618692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.618692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.471692 (E_RNA) where: Base-Base interactions energy: -1883.079 where: short stacking energy: -815.377 Base-Backbone interact. energy: -2.089 local terms energy: -790.303737 where: bonds (distance) C4'-P energy: -137.692 bonds (distance) P-C4' energy: -139.686 flat angles C4'-P-C4' energy: -156.009 flat angles P-C4'-P energy: -114.959 tors. eta vs tors. theta energy: -241.959 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2558.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.197514 (E_RNA) where: Base-Base interactions energy: -1782.919 where: short stacking energy: -749.666 Base-Backbone interact. energy: 1.602 local terms energy: -781.880122 where: bonds (distance) C4'-P energy: -134.067 bonds (distance) P-C4' energy: -144.539 flat angles C4'-P-C4' energy: -164.868 flat angles P-C4'-P energy: -111.399 tors. eta vs tors. theta energy: -227.008 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2520.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.087808 (E_RNA) where: Base-Base interactions energy: -1796.386 where: short stacking energy: -763.637 Base-Backbone interact. energy: -0.781 local terms energy: -730.920436 where: bonds (distance) C4'-P energy: -120.786 bonds (distance) P-C4' energy: -127.481 flat angles C4'-P-C4' energy: -161.223 flat angles P-C4'-P energy: -100.849 tors. eta vs tors. theta energy: -220.582 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2431.914202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.914202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.555812 (E_RNA) where: Base-Base interactions energy: -1714.636 where: short stacking energy: -735.765 Base-Backbone interact. energy: -3.690 local terms energy: -718.229378 where: bonds (distance) C4'-P energy: -109.193 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -160.088 flat angles P-C4'-P energy: -99.327 tors. eta vs tors. theta energy: -225.746 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2328.424073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.424073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.118379 (E_RNA) where: Base-Base interactions energy: -1656.743 where: short stacking energy: -697.850 Base-Backbone interact. energy: 0.149 local terms energy: -675.524499 where: bonds (distance) C4'-P energy: -108.897 bonds (distance) P-C4' energy: -121.636 flat angles C4'-P-C4' energy: -150.881 flat angles P-C4'-P energy: -82.654 tors. eta vs tors. theta energy: -211.456 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -2170.533256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.533256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.754945 (E_RNA) where: Base-Base interactions energy: -1551.707 where: short stacking energy: -649.597 Base-Backbone interact. energy: -3.765 local terms energy: -625.282297 where: bonds (distance) C4'-P energy: -107.873 bonds (distance) P-C4' energy: -120.422 flat angles C4'-P-C4' energy: -146.501 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -185.354 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -2100.737822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.737822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.151333 (E_RNA) where: Base-Base interactions energy: -1494.774 where: short stacking energy: -600.947 Base-Backbone interact. energy: 6.446 local terms energy: -617.822769 where: bonds (distance) C4'-P energy: -108.744 bonds (distance) P-C4' energy: -125.654 flat angles C4'-P-C4' energy: -134.939 flat angles P-C4'-P energy: -85.450 tors. eta vs tors. theta energy: -163.036 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2848.982994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.982994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.001745 (E_RNA) where: Base-Base interactions energy: -2003.997 where: short stacking energy: -871.059 Base-Backbone interact. energy: -3.850 local terms energy: -848.154817 where: bonds (distance) C4'-P energy: -139.005 bonds (distance) P-C4' energy: -145.919 flat angles C4'-P-C4' energy: -176.266 flat angles P-C4'-P energy: -123.270 tors. eta vs tors. theta energy: -263.694 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2807.602476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.602476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.141880 (E_RNA) where: Base-Base interactions energy: -1977.413 where: short stacking energy: -860.372 Base-Backbone interact. energy: -0.481 local terms energy: -836.247686 where: bonds (distance) C4'-P energy: -141.794 bonds (distance) P-C4' energy: -137.074 flat angles C4'-P-C4' energy: -174.046 flat angles P-C4'-P energy: -121.892 tors. eta vs tors. theta energy: -261.443 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: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2741.164221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.164221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.524750 (E_RNA) where: Base-Base interactions energy: -1938.037 where: short stacking energy: -831.027 Base-Backbone interact. energy: -1.181 local terms energy: -808.306689 where: bonds (distance) C4'-P energy: -140.409 bonds (distance) P-C4' energy: -129.796 flat angles C4'-P-C4' energy: -163.641 flat angles P-C4'-P energy: -122.381 tors. eta vs tors. theta energy: -252.079 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2684.645456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.457251 (E_RNA) where: Base-Base interactions energy: -1900.234 where: short stacking energy: -807.640 Base-Backbone interact. energy: 0.188 local terms energy: -788.411836 where: bonds (distance) C4'-P energy: -133.425 bonds (distance) P-C4' energy: -155.186 flat angles C4'-P-C4' energy: -143.889 flat angles P-C4'-P energy: -111.499 tors. eta vs tors. theta energy: -244.413 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2567.840935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.840935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.639229 (E_RNA) where: Base-Base interactions energy: -1805.133 where: short stacking energy: -749.359 Base-Backbone interact. energy: -0.790 local terms energy: -764.715562 where: bonds (distance) C4'-P energy: -138.223 bonds (distance) P-C4' energy: -131.749 flat angles C4'-P-C4' energy: -163.970 flat angles P-C4'-P energy: -109.021 tors. eta vs tors. theta energy: -221.752 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2487.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.865185 (E_RNA) where: Base-Base interactions energy: -1776.307 where: short stacking energy: -725.239 Base-Backbone interact. energy: -1.898 local terms energy: -711.659710 where: bonds (distance) C4'-P energy: -119.265 bonds (distance) P-C4' energy: -123.375 flat angles C4'-P-C4' energy: -154.718 flat angles P-C4'-P energy: -90.406 tors. eta vs tors. theta energy: -223.895 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2396.702081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.702081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.059692 (E_RNA) where: Base-Base interactions energy: -1673.459 where: short stacking energy: -720.231 Base-Backbone interact. energy: -0.218 local terms energy: -730.383199 where: bonds (distance) C4'-P energy: -120.115 bonds (distance) P-C4' energy: -137.379 flat angles C4'-P-C4' energy: -158.709 flat angles P-C4'-P energy: -89.676 tors. eta vs tors. theta energy: -224.505 Dist. restrs. and SS energy: 7.358 (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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2320.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.017348 (E_RNA) where: Base-Base interactions energy: -1639.509 where: short stacking energy: -681.972 Base-Backbone interact. energy: -3.687 local terms energy: -685.821840 where: bonds (distance) C4'-P energy: -121.268 bonds (distance) P-C4' energy: -130.366 flat angles C4'-P-C4' energy: -137.442 flat angles P-C4'-P energy: -97.357 tors. eta vs tors. theta energy: -199.389 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2191.092827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.092827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.222053 (E_RNA) where: Base-Base interactions energy: -1560.413 where: short stacking energy: -636.689 Base-Backbone interact. energy: 0.124 local terms energy: -640.932809 where: bonds (distance) C4'-P energy: -114.976 bonds (distance) P-C4' energy: -124.928 flat angles C4'-P-C4' energy: -129.122 flat angles P-C4'-P energy: -86.036 tors. eta vs tors. theta energy: -185.870 Dist. restrs. and SS energy: 10.129 (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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -2063.417669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.417669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.820652 (E_RNA) where: Base-Base interactions energy: -1488.403 where: short stacking energy: -590.411 Base-Backbone interact. energy: 2.582 local terms energy: -585.000060 where: bonds (distance) C4'-P energy: -110.988 bonds (distance) P-C4' energy: -109.443 flat angles C4'-P-C4' energy: -134.776 flat angles P-C4'-P energy: -70.821 tors. eta vs tors. theta energy: -158.972 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2872.148399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.148399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.819496 (E_RNA) where: Base-Base interactions energy: -2010.809 where: short stacking energy: -871.212 Base-Backbone interact. energy: -4.756 local terms energy: -863.254527 where: bonds (distance) C4'-P energy: -144.500 bonds (distance) P-C4' energy: -155.309 flat angles C4'-P-C4' energy: -173.524 flat angles P-C4'-P energy: -119.889 tors. eta vs tors. theta energy: -270.032 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2818.481530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.481530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.949043 (E_RNA) where: Base-Base interactions energy: -2011.122 where: short stacking energy: -857.584 Base-Backbone interact. energy: -0.785 local terms energy: -813.041971 where: bonds (distance) C4'-P energy: -138.910 bonds (distance) P-C4' energy: -138.913 flat angles C4'-P-C4' energy: -168.789 flat angles P-C4'-P energy: -112.536 tors. eta vs tors. theta energy: -253.894 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2757.511699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.511699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.951904 (E_RNA) where: Base-Base interactions energy: -1936.878 where: short stacking energy: -820.012 Base-Backbone interact. energy: -4.695 local terms energy: -822.379178 where: bonds (distance) C4'-P energy: -134.084 bonds (distance) P-C4' energy: -143.218 flat angles C4'-P-C4' energy: -167.961 flat angles P-C4'-P energy: -128.057 tors. eta vs tors. theta energy: -249.059 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2661.075577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.075577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.632655 (E_RNA) where: Base-Base interactions energy: -1902.825 where: short stacking energy: -795.637 Base-Backbone interact. energy: -1.101 local terms energy: -760.706922 where: bonds (distance) C4'-P energy: -111.089 bonds (distance) P-C4' energy: -145.028 flat angles C4'-P-C4' energy: -160.312 flat angles P-C4'-P energy: -106.619 tors. eta vs tors. theta energy: -237.658 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2615.085890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.085890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.784534 (E_RNA) where: Base-Base interactions energy: -1849.901 where: short stacking energy: -769.686 Base-Backbone interact. energy: 1.171 local terms energy: -769.054256 where: bonds (distance) C4'-P energy: -140.097 bonds (distance) P-C4' energy: -127.137 flat angles C4'-P-C4' energy: -166.228 flat angles P-C4'-P energy: -113.205 tors. eta vs tors. theta energy: -222.388 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2502.935356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.935356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.277337 (E_RNA) where: Base-Base interactions energy: -1768.250 where: short stacking energy: -750.755 Base-Backbone interact. energy: -1.634 local terms energy: -739.393570 where: bonds (distance) C4'-P energy: -111.353 bonds (distance) P-C4' energy: -138.694 flat angles C4'-P-C4' energy: -155.380 flat angles P-C4'-P energy: -109.345 tors. eta vs tors. theta energy: -224.621 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: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2428.023024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.023024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.684571 (E_RNA) where: Base-Base interactions energy: -1736.795 where: short stacking energy: -731.422 Base-Backbone interact. energy: 0.228 local terms energy: -697.117272 where: bonds (distance) C4'-P energy: -115.924 bonds (distance) P-C4' energy: -122.433 flat angles C4'-P-C4' energy: -148.913 flat angles P-C4'-P energy: -88.805 tors. eta vs tors. theta energy: -221.042 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2276.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.041655 (E_RNA) where: Base-Base interactions energy: -1647.794 where: short stacking energy: -667.695 Base-Backbone interact. energy: -1.516 local terms energy: -633.732411 where: bonds (distance) C4'-P energy: -97.257 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -138.900 flat angles P-C4'-P energy: -82.701 tors. eta vs tors. theta energy: -204.027 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2251.219827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.219827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.565001 (E_RNA) where: Base-Base interactions energy: -1599.274 where: short stacking energy: -655.720 Base-Backbone interact. energy: -1.380 local terms energy: -654.911344 where: bonds (distance) C4'-P energy: -115.840 bonds (distance) P-C4' energy: -117.685 flat angles C4'-P-C4' energy: -142.645 flat angles P-C4'-P energy: -88.945 tors. eta vs tors. theta energy: -189.797 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -2057.566594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.566594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.450464 (E_RNA) where: Base-Base interactions energy: -1466.096 where: short stacking energy: -618.702 Base-Backbone interact. energy: -1.062 local terms energy: -604.292097 where: bonds (distance) C4'-P energy: -110.620 bonds (distance) P-C4' energy: -96.264 flat angles C4'-P-C4' energy: -134.703 flat angles P-C4'-P energy: -81.352 tors. eta vs tors. theta energy: -181.353 Dist. restrs. and SS energy: 13.884 (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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2844.653298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.653298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.519665 (E_RNA) where: Base-Base interactions energy: -2011.601 where: short stacking energy: -881.635 Base-Backbone interact. energy: -2.321 local terms energy: -835.597160 where: bonds (distance) C4'-P energy: -148.333 bonds (distance) P-C4' energy: -122.590 flat angles C4'-P-C4' energy: -175.854 flat angles P-C4'-P energy: -124.214 tors. eta vs tors. theta energy: -264.606 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2807.636436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.636436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.687168 (E_RNA) where: Base-Base interactions energy: -2011.472 where: short stacking energy: -847.702 Base-Backbone interact. energy: -0.915 local terms energy: -801.299983 where: bonds (distance) C4'-P energy: -115.603 bonds (distance) P-C4' energy: -148.771 flat angles C4'-P-C4' energy: -169.873 flat angles P-C4'-P energy: -111.205 tors. eta vs tors. theta energy: -255.848 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2738.456750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.456750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.939309 (E_RNA) where: Base-Base interactions energy: -1927.584 where: short stacking energy: -814.496 Base-Backbone interact. energy: -3.993 local terms energy: -813.362755 where: bonds (distance) C4'-P energy: -131.969 bonds (distance) P-C4' energy: -140.673 flat angles C4'-P-C4' energy: -178.310 flat angles P-C4'-P energy: -108.833 tors. eta vs tors. theta energy: -253.578 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2699.110604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.110604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.561655 (E_RNA) where: Base-Base interactions energy: -1927.984 where: short stacking energy: -836.823 Base-Backbone interact. energy: -0.093 local terms energy: -775.483942 where: bonds (distance) C4'-P energy: -123.593 bonds (distance) P-C4' energy: -114.930 flat angles C4'-P-C4' energy: -166.976 flat angles P-C4'-P energy: -113.633 tors. eta vs tors. theta energy: -256.352 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2603.002275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.002275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.968128 (E_RNA) where: Base-Base interactions energy: -1850.354 where: short stacking energy: -764.565 Base-Backbone interact. energy: -0.258 local terms energy: -755.356571 where: bonds (distance) C4'-P energy: -128.186 bonds (distance) P-C4' energy: -135.342 flat angles C4'-P-C4' energy: -151.832 flat angles P-C4'-P energy: -114.549 tors. eta vs tors. theta energy: -225.448 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2548.938409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.938409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.081034 (E_RNA) where: Base-Base interactions energy: -1828.894 where: short stacking energy: -774.470 Base-Backbone interact. energy: -3.126 local terms energy: -721.061390 where: bonds (distance) C4'-P energy: -111.705 bonds (distance) P-C4' energy: -130.743 flat angles C4'-P-C4' energy: -154.538 flat angles P-C4'-P energy: -93.472 tors. eta vs tors. theta energy: -230.604 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2416.930659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.930659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.508033 (E_RNA) where: Base-Base interactions energy: -1705.332 where: short stacking energy: -705.718 Base-Backbone interact. energy: -3.697 local terms energy: -712.478893 where: bonds (distance) C4'-P energy: -117.382 bonds (distance) P-C4' energy: -110.044 flat angles C4'-P-C4' energy: -150.798 flat angles P-C4'-P energy: -103.871 tors. eta vs tors. theta energy: -230.384 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2301.351654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.351654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.476043 (E_RNA) where: Base-Base interactions energy: -1650.074 where: short stacking energy: -685.471 Base-Backbone interact. energy: -2.619 local terms energy: -652.782248 where: bonds (distance) C4'-P energy: -96.678 bonds (distance) P-C4' energy: -132.150 flat angles C4'-P-C4' energy: -142.611 flat angles P-C4'-P energy: -71.512 tors. eta vs tors. theta energy: -209.831 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -2232.446654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.446654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.406319 (E_RNA) where: Base-Base interactions energy: -1610.059 where: short stacking energy: -659.441 Base-Backbone interact. energy: -0.822 local terms energy: -625.525810 where: bonds (distance) C4'-P energy: -110.963 bonds (distance) P-C4' energy: -108.520 flat angles C4'-P-C4' energy: -127.464 flat angles P-C4'-P energy: -84.512 tors. eta vs tors. theta energy: -194.067 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: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -2056.776876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.776876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.415020 (E_RNA) where: Base-Base interactions energy: -1482.443 where: short stacking energy: -631.225 Base-Backbone interact. energy: -2.443 local terms energy: -582.529217 where: bonds (distance) C4'-P energy: -106.030 bonds (distance) P-C4' energy: -107.073 flat angles C4'-P-C4' energy: -126.864 flat angles P-C4'-P energy: -62.546 tors. eta vs tors. theta energy: -180.017 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2869.807568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.807568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.899497 (E_RNA) where: Base-Base interactions energy: -2015.295 where: short stacking energy: -876.827 Base-Backbone interact. energy: -2.370 local terms energy: -857.234545 where: bonds (distance) C4'-P energy: -145.842 bonds (distance) P-C4' energy: -149.967 flat angles C4'-P-C4' energy: -178.575 flat angles P-C4'-P energy: -120.196 tors. eta vs tors. theta energy: -262.655 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2800.542070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.542070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.577621 (E_RNA) where: Base-Base interactions energy: -2010.401 where: short stacking energy: -851.210 Base-Backbone interact. energy: -0.873 local terms energy: -795.303403 where: bonds (distance) C4'-P energy: -134.976 bonds (distance) P-C4' energy: -146.693 flat angles C4'-P-C4' energy: -163.418 flat angles P-C4'-P energy: -100.881 tors. eta vs tors. theta energy: -249.335 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2742.869389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.869389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.101252 (E_RNA) where: Base-Base interactions energy: -1976.170 where: short stacking energy: -841.243 Base-Backbone interact. energy: -0.405 local terms energy: -773.526358 where: bonds (distance) C4'-P energy: -111.263 bonds (distance) P-C4' energy: -136.825 flat angles C4'-P-C4' energy: -165.934 flat angles P-C4'-P energy: -106.863 tors. eta vs tors. theta energy: -252.642 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2688.134748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.134748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.671382 (E_RNA) where: Base-Base interactions energy: -1903.869 where: short stacking energy: -777.798 Base-Backbone interact. energy: -2.112 local terms energy: -784.690837 where: bonds (distance) C4'-P energy: -146.750 bonds (distance) P-C4' energy: -121.273 flat angles C4'-P-C4' energy: -160.504 flat angles P-C4'-P energy: -120.540 tors. eta vs tors. theta energy: -235.624 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2599.250567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.250567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.487474 (E_RNA) where: Base-Base interactions energy: -1844.350 where: short stacking energy: -788.213 Base-Backbone interact. energy: -1.482 local terms energy: -755.655401 where: bonds (distance) C4'-P energy: -136.926 bonds (distance) P-C4' energy: -115.114 flat angles C4'-P-C4' energy: -153.577 flat angles P-C4'-P energy: -109.605 tors. eta vs tors. theta energy: -240.434 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2567.315632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.315632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.415753 (E_RNA) where: Base-Base interactions energy: -1822.738 where: short stacking energy: -791.278 Base-Backbone interact. energy: -2.464 local terms energy: -744.214379 where: bonds (distance) C4'-P energy: -130.554 bonds (distance) P-C4' energy: -129.023 flat angles C4'-P-C4' energy: -155.197 flat angles P-C4'-P energy: -95.896 tors. eta vs tors. theta energy: -233.545 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2403.565104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.565104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.702149 (E_RNA) where: Base-Base interactions energy: -1686.306 where: short stacking energy: -740.756 Base-Backbone interact. energy: -0.240 local terms energy: -720.156060 where: bonds (distance) C4'-P energy: -110.693 bonds (distance) P-C4' energy: -135.535 flat angles C4'-P-C4' energy: -152.440 flat angles P-C4'-P energy: -101.342 tors. eta vs tors. theta energy: -220.146 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: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2299.458327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.458327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.970850 (E_RNA) where: Base-Base interactions energy: -1644.611 where: short stacking energy: -709.745 Base-Backbone interact. energy: 0.907 local terms energy: -659.266636 where: bonds (distance) C4'-P energy: -124.421 bonds (distance) P-C4' energy: -106.615 flat angles C4'-P-C4' energy: -145.807 flat angles P-C4'-P energy: -96.745 tors. eta vs tors. theta energy: -185.679 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2222.733399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.733399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.988698 (E_RNA) where: Base-Base interactions energy: -1576.762 where: short stacking energy: -654.857 Base-Backbone interact. energy: -3.742 local terms energy: -645.484799 where: bonds (distance) C4'-P energy: -121.618 bonds (distance) P-C4' energy: -107.504 flat angles C4'-P-C4' energy: -134.625 flat angles P-C4'-P energy: -93.579 tors. eta vs tors. theta energy: -188.157 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -2036.908040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.908040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.210276 (E_RNA) where: Base-Base interactions energy: -1386.720 where: short stacking energy: -577.274 Base-Backbone interact. energy: -1.631 local terms energy: -656.859147 where: bonds (distance) C4'-P energy: -133.931 bonds (distance) P-C4' energy: -114.370 flat angles C4'-P-C4' energy: -141.187 flat angles P-C4'-P energy: -90.642 tors. eta vs tors. theta energy: -176.730 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2852.926569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.926569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.822430 (E_RNA) where: Base-Base interactions energy: -2006.187 where: short stacking energy: -861.402 Base-Backbone interact. energy: -4.989 local terms energy: -845.646217 where: bonds (distance) C4'-P energy: -145.563 bonds (distance) P-C4' energy: -140.091 flat angles C4'-P-C4' energy: -179.722 flat angles P-C4'-P energy: -118.348 tors. eta vs tors. theta energy: -261.921 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: 220 Temperature: 0.950000 Total energy: -2821.495405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.495405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.048379 (E_RNA) where: Base-Base interactions energy: -2015.143 where: short stacking energy: -843.671 Base-Backbone interact. energy: -2.469 local terms energy: -810.435603 where: bonds (distance) C4'-P energy: -130.248 bonds (distance) P-C4' energy: -148.698 flat angles C4'-P-C4' energy: -172.637 flat angles P-C4'-P energy: -108.728 tors. eta vs tors. theta energy: -250.124 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2762.543014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.543014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.699867 (E_RNA) where: Base-Base interactions energy: -1950.344 where: short stacking energy: -825.262 Base-Backbone interact. energy: -2.210 local terms energy: -816.145834 where: bonds (distance) C4'-P energy: -136.175 bonds (distance) P-C4' energy: -146.283 flat angles C4'-P-C4' energy: -166.919 flat angles P-C4'-P energy: -119.257 tors. eta vs tors. theta energy: -247.511 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2678.708708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.847008 (E_RNA) where: Base-Base interactions energy: -1871.918 where: short stacking energy: -797.583 Base-Backbone interact. energy: -0.806 local terms energy: -810.122457 where: bonds (distance) C4'-P energy: -148.282 bonds (distance) P-C4' energy: -152.700 flat angles C4'-P-C4' energy: -163.326 flat angles P-C4'-P energy: -102.853 tors. eta vs tors. theta energy: -242.962 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2600.565497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.565497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.137445 (E_RNA) where: Base-Base interactions energy: -1845.986 where: short stacking energy: -757.169 Base-Backbone interact. energy: -3.580 local terms energy: -753.570794 where: bonds (distance) C4'-P energy: -131.787 bonds (distance) P-C4' energy: -120.872 flat angles C4'-P-C4' energy: -159.530 flat angles P-C4'-P energy: -102.936 tors. eta vs tors. theta energy: -238.446 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2556.732078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.732078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.279132 (E_RNA) where: Base-Base interactions energy: -1807.055 where: short stacking energy: -797.880 Base-Backbone interact. energy: -2.730 local terms energy: -751.494369 where: bonds (distance) C4'-P energy: -110.518 bonds (distance) P-C4' energy: -137.160 flat angles C4'-P-C4' energy: -160.447 flat angles P-C4'-P energy: -102.518 tors. eta vs tors. theta energy: -240.852 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2420.938090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.938090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.978457 (E_RNA) where: Base-Base interactions energy: -1718.561 where: short stacking energy: -726.083 Base-Backbone interact. energy: -1.445 local terms energy: -703.972015 where: bonds (distance) C4'-P energy: -128.730 bonds (distance) P-C4' energy: -134.579 flat angles C4'-P-C4' energy: -138.086 flat angles P-C4'-P energy: -81.310 tors. eta vs tors. theta energy: -221.266 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2294.314377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.314377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.284635 (E_RNA) where: Base-Base interactions energy: -1644.539 where: short stacking energy: -674.626 Base-Backbone interact. energy: 5.391 local terms energy: -660.136328 where: bonds (distance) C4'-P energy: -105.707 bonds (distance) P-C4' energy: -106.125 flat angles C4'-P-C4' energy: -143.036 flat angles P-C4'-P energy: -107.189 tors. eta vs tors. theta energy: -198.081 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2231.205978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.205978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.580472 (E_RNA) where: Base-Base interactions energy: -1576.347 where: short stacking energy: -660.222 Base-Backbone interact. energy: -0.664 local terms energy: -658.570236 where: bonds (distance) C4'-P energy: -121.842 bonds (distance) P-C4' energy: -103.056 flat angles C4'-P-C4' energy: -150.079 flat angles P-C4'-P energy: -75.177 tors. eta vs tors. theta energy: -208.415 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: 220 Temperature: 1.350000 Total energy: -2063.224381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.224381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.056405 (E_RNA) where: Base-Base interactions energy: -1442.251 where: short stacking energy: -599.382 Base-Backbone interact. energy: -1.525 local terms energy: -635.280246 where: bonds (distance) C4'-P energy: -109.611 bonds (distance) P-C4' energy: -121.758 flat angles C4'-P-C4' energy: -132.604 flat angles P-C4'-P energy: -91.424 tors. eta vs tors. theta energy: -179.884 Dist. restrs. and SS energy: 15.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2857.907437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.386512 (E_RNA) where: Base-Base interactions energy: -2008.706 where: short stacking energy: -867.653 Base-Backbone interact. energy: -5.642 local terms energy: -847.039371 where: bonds (distance) C4'-P energy: -142.474 bonds (distance) P-C4' energy: -138.389 flat angles C4'-P-C4' energy: -175.051 flat angles P-C4'-P energy: -118.160 tors. eta vs tors. theta energy: -272.965 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: 221 Temperature: 0.950000 Total energy: -2809.052604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.052604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.293305 (E_RNA) where: Base-Base interactions energy: -2018.640 where: short stacking energy: -854.058 Base-Backbone interact. energy: -1.947 local terms energy: -795.706764 where: bonds (distance) C4'-P energy: -131.509 bonds (distance) P-C4' energy: -143.135 flat angles C4'-P-C4' energy: -165.970 flat angles P-C4'-P energy: -100.489 tors. eta vs tors. theta energy: -254.603 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2745.864294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.864294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.318318 (E_RNA) where: Base-Base interactions energy: -1978.834 where: short stacking energy: -826.348 Base-Backbone interact. energy: -0.625 local terms energy: -772.859192 where: bonds (distance) C4'-P energy: -141.462 bonds (distance) P-C4' energy: -123.970 flat angles C4'-P-C4' energy: -158.755 flat angles P-C4'-P energy: -108.463 tors. eta vs tors. theta energy: -240.209 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2692.605947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.605947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.394237 (E_RNA) where: Base-Base interactions energy: -1891.679 where: short stacking energy: -834.203 Base-Backbone interact. energy: -4.888 local terms energy: -801.827481 where: bonds (distance) C4'-P energy: -138.672 bonds (distance) P-C4' energy: -137.298 flat angles C4'-P-C4' energy: -172.989 flat angles P-C4'-P energy: -99.731 tors. eta vs tors. theta energy: -253.138 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2603.710314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.710314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.587652 (E_RNA) where: Base-Base interactions energy: -1847.075 where: short stacking energy: -797.871 Base-Backbone interact. energy: -1.887 local terms energy: -756.626403 where: bonds (distance) C4'-P energy: -117.251 bonds (distance) P-C4' energy: -129.911 flat angles C4'-P-C4' energy: -160.789 flat angles P-C4'-P energy: -116.835 tors. eta vs tors. theta energy: -231.841 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2570.952744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.952744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.574431 (E_RNA) where: Base-Base interactions energy: -1820.898 where: short stacking energy: -767.834 Base-Backbone interact. energy: -1.376 local terms energy: -751.300362 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -131.393 flat angles C4'-P-C4' energy: -158.252 flat angles P-C4'-P energy: -94.300 tors. eta vs tors. theta energy: -241.879 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2446.896686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.896686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.971436 (E_RNA) where: Base-Base interactions energy: -1703.475 where: short stacking energy: -731.386 Base-Backbone interact. energy: -3.295 local terms energy: -745.200688 where: bonds (distance) C4'-P energy: -112.021 bonds (distance) P-C4' energy: -148.535 flat angles C4'-P-C4' energy: -155.126 flat angles P-C4'-P energy: -104.492 tors. eta vs tors. theta energy: -225.026 Dist. restrs. and SS energy: 5.075 (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: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2244.911165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.911165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.833883 (E_RNA) where: Base-Base interactions energy: -1582.649 where: short stacking energy: -644.831 Base-Backbone interact. energy: -2.650 local terms energy: -665.535422 where: bonds (distance) C4'-P energy: -122.076 bonds (distance) P-C4' energy: -113.579 flat angles C4'-P-C4' energy: -148.784 flat angles P-C4'-P energy: -97.919 tors. eta vs tors. theta energy: -183.177 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2228.218958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.218958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.839013 (E_RNA) where: Base-Base interactions energy: -1560.374 where: short stacking energy: -661.855 Base-Backbone interact. energy: 0.010 local terms energy: -680.474915 where: bonds (distance) C4'-P energy: -108.302 bonds (distance) P-C4' energy: -119.792 flat angles C4'-P-C4' energy: -141.287 flat angles P-C4'-P energy: -98.026 tors. eta vs tors. theta energy: -213.068 Dist. restrs. and SS energy: 12.620 (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: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -2021.406710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.406710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.273460 (E_RNA) where: Base-Base interactions energy: -1407.856 where: short stacking energy: -577.749 Base-Backbone interact. energy: -1.736 local terms energy: -620.681942 where: bonds (distance) C4'-P energy: -117.485 bonds (distance) P-C4' energy: -119.893 flat angles C4'-P-C4' energy: -147.747 flat angles P-C4'-P energy: -73.260 tors. eta vs tors. theta energy: -162.297 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2857.643089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.643089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.219828 (E_RNA) where: Base-Base interactions energy: -2025.947 where: short stacking energy: -852.917 Base-Backbone interact. energy: -2.262 local terms energy: -833.010578 where: bonds (distance) C4'-P energy: -139.243 bonds (distance) P-C4' energy: -138.371 flat angles C4'-P-C4' energy: -177.111 flat angles P-C4'-P energy: -120.889 tors. eta vs tors. theta energy: -257.397 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2803.531349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.531349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.043367 (E_RNA) where: Base-Base interactions energy: -1995.390 where: short stacking energy: -862.890 Base-Backbone interact. energy: -0.922 local terms energy: -813.731401 where: bonds (distance) C4'-P energy: -133.948 bonds (distance) P-C4' energy: -133.185 flat angles C4'-P-C4' energy: -179.216 flat angles P-C4'-P energy: -116.148 tors. eta vs tors. theta energy: -251.234 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2743.729201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.729201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.286387 (E_RNA) where: Base-Base interactions energy: -1942.476 where: short stacking energy: -803.331 Base-Backbone interact. energy: -2.150 local terms energy: -804.660385 where: bonds (distance) C4'-P energy: -149.066 bonds (distance) P-C4' energy: -143.538 flat angles C4'-P-C4' energy: -162.130 flat angles P-C4'-P energy: -106.174 tors. eta vs tors. theta energy: -243.753 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2682.165493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.165493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.390589 (E_RNA) where: Base-Base interactions energy: -1910.271 where: short stacking energy: -816.194 Base-Backbone interact. energy: -2.141 local terms energy: -773.978424 where: bonds (distance) C4'-P energy: -132.880 bonds (distance) P-C4' energy: -134.497 flat angles C4'-P-C4' energy: -154.971 flat angles P-C4'-P energy: -114.681 tors. eta vs tors. theta energy: -236.949 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2605.934632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.934632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.161955 (E_RNA) where: Base-Base interactions energy: -1866.227 where: short stacking energy: -807.469 Base-Backbone interact. energy: 0.079 local terms energy: -745.014106 where: bonds (distance) C4'-P energy: -100.088 bonds (distance) P-C4' energy: -124.250 flat angles C4'-P-C4' energy: -169.539 flat angles P-C4'-P energy: -110.347 tors. eta vs tors. theta energy: -240.789 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2493.456816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.456816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.942175 (E_RNA) where: Base-Base interactions energy: -1792.105 where: short stacking energy: -761.381 Base-Backbone interact. energy: -1.170 local terms energy: -706.666725 where: bonds (distance) C4'-P energy: -117.599 bonds (distance) P-C4' energy: -111.344 flat angles C4'-P-C4' energy: -146.260 flat angles P-C4'-P energy: -99.061 tors. eta vs tors. theta energy: -232.403 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2454.808149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.808149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.284252 (E_RNA) where: Base-Base interactions energy: -1754.752 where: short stacking energy: -730.580 Base-Backbone interact. energy: 0.634 local terms energy: -704.166461 where: bonds (distance) C4'-P energy: -136.713 bonds (distance) P-C4' energy: -108.294 flat angles C4'-P-C4' energy: -138.113 flat angles P-C4'-P energy: -103.382 tors. eta vs tors. theta energy: -217.665 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2258.326514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.326514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.394827 (E_RNA) where: Base-Base interactions energy: -1618.228 where: short stacking energy: -680.907 Base-Backbone interact. energy: -3.016 local terms energy: -640.151261 where: bonds (distance) C4'-P energy: -127.150 bonds (distance) P-C4' energy: -128.697 flat angles C4'-P-C4' energy: -116.566 flat angles P-C4'-P energy: -67.141 tors. eta vs tors. theta energy: -200.596 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2257.267089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.267089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.258435 (E_RNA) where: Base-Base interactions energy: -1611.799 where: short stacking energy: -664.143 Base-Backbone interact. energy: -0.390 local terms energy: -650.069196 where: bonds (distance) C4'-P energy: -124.923 bonds (distance) P-C4' energy: -108.773 flat angles C4'-P-C4' energy: -134.012 flat angles P-C4'-P energy: -91.495 tors. eta vs tors. theta energy: -190.866 Dist. restrs. and SS energy: 4.991 (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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -2006.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.268253 (E_RNA) where: Base-Base interactions energy: -1463.083 where: short stacking energy: -574.369 Base-Backbone interact. energy: -0.368 local terms energy: -551.817312 where: bonds (distance) C4'-P energy: -95.533 bonds (distance) P-C4' energy: -114.975 flat angles C4'-P-C4' energy: -117.640 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -152.669 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2873.756542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.756542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.386137 (E_RNA) where: Base-Base interactions energy: -2014.045 where: short stacking energy: -839.247 Base-Backbone interact. energy: -3.353 local terms energy: -860.988444 where: bonds (distance) C4'-P energy: -158.184 bonds (distance) P-C4' energy: -143.059 flat angles C4'-P-C4' energy: -177.139 flat angles P-C4'-P energy: -124.393 tors. eta vs tors. theta energy: -258.213 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2817.785345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.785345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.712864 (E_RNA) where: Base-Base interactions energy: -2016.922 where: short stacking energy: -877.290 Base-Backbone interact. energy: -0.226 local terms energy: -811.565610 where: bonds (distance) C4'-P energy: -135.737 bonds (distance) P-C4' energy: -129.552 flat angles C4'-P-C4' energy: -182.944 flat angles P-C4'-P energy: -110.425 tors. eta vs tors. theta energy: -252.906 Dist. restrs. and SS energy: 10.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2752.563524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.563524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.613249 (E_RNA) where: Base-Base interactions energy: -1949.119 where: short stacking energy: -815.043 Base-Backbone interact. energy: -1.903 local terms energy: -809.591915 where: bonds (distance) C4'-P energy: -137.215 bonds (distance) P-C4' energy: -132.363 flat angles C4'-P-C4' energy: -175.678 flat angles P-C4'-P energy: -119.609 tors. eta vs tors. theta energy: -244.728 Dist. restrs. and SS energy: 8.050 (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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2630.637497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.637497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.378909 (E_RNA) where: Base-Base interactions energy: -1841.115 where: short stacking energy: -775.586 Base-Backbone interact. energy: -3.494 local terms energy: -792.769714 where: bonds (distance) C4'-P energy: -130.262 bonds (distance) P-C4' energy: -143.668 flat angles C4'-P-C4' energy: -158.790 flat angles P-C4'-P energy: -122.513 tors. eta vs tors. theta energy: -237.536 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2619.598471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.598471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.146391 (E_RNA) where: Base-Base interactions energy: -1891.027 where: short stacking energy: -802.916 Base-Backbone interact. energy: -1.216 local terms energy: -730.903469 where: bonds (distance) C4'-P energy: -112.221 bonds (distance) P-C4' energy: -112.796 flat angles C4'-P-C4' energy: -155.465 flat angles P-C4'-P energy: -105.199 tors. eta vs tors. theta energy: -245.222 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2550.290353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.290353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.351596 (E_RNA) where: Base-Base interactions energy: -1791.963 where: short stacking energy: -731.107 Base-Backbone interact. energy: 0.366 local terms energy: -761.754197 where: bonds (distance) C4'-P energy: -134.439 bonds (distance) P-C4' energy: -125.291 flat angles C4'-P-C4' energy: -161.118 flat angles P-C4'-P energy: -109.449 tors. eta vs tors. theta energy: -231.457 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2430.894479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.894479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.328129 (E_RNA) where: Base-Base interactions energy: -1736.026 where: short stacking energy: -743.400 Base-Backbone interact. energy: 1.454 local terms energy: -700.755538 where: bonds (distance) C4'-P energy: -104.555 bonds (distance) P-C4' energy: -134.720 flat angles C4'-P-C4' energy: -162.247 flat angles P-C4'-P energy: -75.826 tors. eta vs tors. theta energy: -223.408 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2274.296028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.296028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.012775 (E_RNA) where: Base-Base interactions energy: -1622.027 where: short stacking energy: -666.450 Base-Backbone interact. energy: -2.438 local terms energy: -653.548043 where: bonds (distance) C4'-P energy: -118.186 bonds (distance) P-C4' energy: -123.420 flat angles C4'-P-C4' energy: -131.021 flat angles P-C4'-P energy: -75.515 tors. eta vs tors. theta energy: -205.407 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2179.641470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.641470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.363644 (E_RNA) where: Base-Base interactions energy: -1568.523 where: short stacking energy: -632.028 Base-Backbone interact. energy: -0.772 local terms energy: -621.068664 where: bonds (distance) C4'-P energy: -127.422 bonds (distance) P-C4' energy: -106.997 flat angles C4'-P-C4' energy: -126.298 flat angles P-C4'-P energy: -85.960 tors. eta vs tors. theta energy: -174.391 Dist. restrs. and SS energy: 10.722 (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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -2031.993362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.993362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.186009 (E_RNA) where: Base-Base interactions energy: -1434.710 where: short stacking energy: -610.443 Base-Backbone interact. energy: -1.922 local terms energy: -600.554168 where: bonds (distance) C4'-P energy: -99.180 bonds (distance) P-C4' energy: -118.652 flat angles C4'-P-C4' energy: -127.987 flat angles P-C4'-P energy: -80.972 tors. eta vs tors. theta energy: -173.763 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2879.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.704075 (E_RNA) where: Base-Base interactions energy: -2033.259 where: short stacking energy: -879.077 Base-Backbone interact. energy: -0.871 local terms energy: -851.574830 where: bonds (distance) C4'-P energy: -141.889 bonds (distance) P-C4' energy: -151.078 flat angles C4'-P-C4' energy: -169.814 flat angles P-C4'-P energy: -124.601 tors. eta vs tors. theta energy: -264.192 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2793.343632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.343632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.330672 (E_RNA) where: Base-Base interactions energy: -1971.787 where: short stacking energy: -842.799 Base-Backbone interact. energy: -1.417 local terms energy: -831.126730 where: bonds (distance) C4'-P energy: -149.291 bonds (distance) P-C4' energy: -121.768 flat angles C4'-P-C4' energy: -180.730 flat angles P-C4'-P energy: -121.147 tors. eta vs tors. theta energy: -258.191 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2741.932044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.932044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.772775 (E_RNA) where: Base-Base interactions energy: -1947.399 where: short stacking energy: -845.189 Base-Backbone interact. energy: -1.019 local terms energy: -798.355175 where: bonds (distance) C4'-P energy: -126.824 bonds (distance) P-C4' energy: -144.945 flat angles C4'-P-C4' energy: -162.931 flat angles P-C4'-P energy: -113.933 tors. eta vs tors. theta energy: -249.722 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2640.534519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.534519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.076033 (E_RNA) where: Base-Base interactions energy: -1878.123 where: short stacking energy: -812.010 Base-Backbone interact. energy: -2.268 local terms energy: -762.685516 where: bonds (distance) C4'-P energy: -132.421 bonds (distance) P-C4' energy: -131.766 flat angles C4'-P-C4' energy: -161.681 flat angles P-C4'-P energy: -101.267 tors. eta vs tors. theta energy: -235.550 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: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2640.677074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.677074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.850749 (E_RNA) where: Base-Base interactions energy: -1869.853 where: short stacking energy: -804.626 Base-Backbone interact. energy: 7.389 local terms energy: -783.386623 where: bonds (distance) C4'-P energy: -138.759 bonds (distance) P-C4' energy: -124.659 flat angles C4'-P-C4' energy: -156.132 flat angles P-C4'-P energy: -114.848 tors. eta vs tors. theta energy: -248.988 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2542.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.661263 (E_RNA) where: Base-Base interactions energy: -1829.758 where: short stacking energy: -761.176 Base-Backbone interact. energy: -1.809 local terms energy: -714.095154 where: bonds (distance) C4'-P energy: -118.641 bonds (distance) P-C4' energy: -110.699 flat angles C4'-P-C4' energy: -157.283 flat angles P-C4'-P energy: -92.903 tors. eta vs tors. theta energy: -234.568 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: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2410.843110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.843110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.619136 (E_RNA) where: Base-Base interactions energy: -1709.216 where: short stacking energy: -716.402 Base-Backbone interact. energy: 0.728 local terms energy: -705.131137 where: bonds (distance) C4'-P energy: -110.900 bonds (distance) P-C4' energy: -133.552 flat angles C4'-P-C4' energy: -157.391 flat angles P-C4'-P energy: -91.415 tors. eta vs tors. theta energy: -211.872 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2274.477560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.477560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.956893 (E_RNA) where: Base-Base interactions energy: -1631.093 where: short stacking energy: -676.087 Base-Backbone interact. energy: 0.205 local terms energy: -646.069033 where: bonds (distance) C4'-P energy: -102.089 bonds (distance) P-C4' energy: -113.963 flat angles C4'-P-C4' energy: -141.656 flat angles P-C4'-P energy: -91.258 tors. eta vs tors. theta energy: -197.103 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2127.955619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.955619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.428425 (E_RNA) where: Base-Base interactions energy: -1494.064 where: short stacking energy: -588.281 Base-Backbone interact. energy: -2.427 local terms energy: -635.937512 where: bonds (distance) C4'-P energy: -119.313 bonds (distance) P-C4' energy: -117.070 flat angles C4'-P-C4' energy: -135.089 flat angles P-C4'-P energy: -82.149 tors. eta vs tors. theta energy: -182.315 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -2084.795759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.795759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.678317 (E_RNA) where: Base-Base interactions energy: -1481.472 where: short stacking energy: -590.644 Base-Backbone interact. energy: -1.305 local terms energy: -607.901358 where: bonds (distance) C4'-P energy: -112.427 bonds (distance) P-C4' energy: -110.780 flat angles C4'-P-C4' energy: -143.109 flat angles P-C4'-P energy: -68.937 tors. eta vs tors. theta energy: -172.649 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2852.031427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.739713 (E_RNA) where: Base-Base interactions energy: -1996.704 where: short stacking energy: -849.936 Base-Backbone interact. energy: -4.212 local terms energy: -854.823453 where: bonds (distance) C4'-P energy: -142.355 bonds (distance) P-C4' energy: -146.976 flat angles C4'-P-C4' energy: -175.944 flat angles P-C4'-P energy: -132.893 tors. eta vs tors. theta energy: -256.656 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: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2814.526647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.526647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.362795 (E_RNA) where: Base-Base interactions energy: -2000.135 where: short stacking energy: -871.418 Base-Backbone interact. energy: -0.520 local terms energy: -821.707205 where: bonds (distance) C4'-P energy: -136.976 bonds (distance) P-C4' energy: -135.654 flat angles C4'-P-C4' energy: -171.929 flat angles P-C4'-P energy: -119.347 tors. eta vs tors. theta energy: -257.801 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2751.184361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.184361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.186338 (E_RNA) where: Base-Base interactions energy: -1952.434 where: short stacking energy: -840.836 Base-Backbone interact. energy: -2.622 local terms energy: -802.129889 where: bonds (distance) C4'-P energy: -132.628 bonds (distance) P-C4' energy: -141.904 flat angles C4'-P-C4' energy: -172.882 flat angles P-C4'-P energy: -103.889 tors. eta vs tors. theta energy: -250.827 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2639.281186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.281186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.967129 (E_RNA) where: Base-Base interactions energy: -1870.437 where: short stacking energy: -785.016 Base-Backbone interact. energy: -2.347 local terms energy: -772.182992 where: bonds (distance) C4'-P energy: -134.695 bonds (distance) P-C4' energy: -124.396 flat angles C4'-P-C4' energy: -157.235 flat angles P-C4'-P energy: -110.434 tors. eta vs tors. theta energy: -245.423 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2577.127179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.127179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.237765 (E_RNA) where: Base-Base interactions energy: -1828.727 where: short stacking energy: -782.707 Base-Backbone interact. energy: -1.971 local terms energy: -751.540226 where: bonds (distance) C4'-P energy: -128.913 bonds (distance) P-C4' energy: -146.611 flat angles C4'-P-C4' energy: -155.354 flat angles P-C4'-P energy: -96.650 tors. eta vs tors. theta energy: -224.012 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2499.245740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.245740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.697743 (E_RNA) where: Base-Base interactions energy: -1784.095 where: short stacking energy: -745.469 Base-Backbone interact. energy: 2.231 local terms energy: -719.833494 where: bonds (distance) C4'-P energy: -108.397 bonds (distance) P-C4' energy: -135.224 flat angles C4'-P-C4' energy: -156.872 flat angles P-C4'-P energy: -111.987 tors. eta vs tors. theta energy: -207.353 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2389.526100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.526100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.035850 (E_RNA) where: Base-Base interactions energy: -1708.212 where: short stacking energy: -733.718 Base-Backbone interact. energy: 0.365 local terms energy: -686.189490 where: bonds (distance) C4'-P energy: -100.369 bonds (distance) P-C4' energy: -127.368 flat angles C4'-P-C4' energy: -136.321 flat angles P-C4'-P energy: -97.524 tors. eta vs tors. theta energy: -224.607 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2252.313051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.313051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.780148 (E_RNA) where: Base-Base interactions energy: -1577.165 where: short stacking energy: -638.476 Base-Backbone interact. energy: -0.769 local terms energy: -681.845523 where: bonds (distance) C4'-P energy: -128.132 bonds (distance) P-C4' energy: -126.070 flat angles C4'-P-C4' energy: -154.562 flat angles P-C4'-P energy: -86.749 tors. eta vs tors. theta energy: -186.333 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2166.286365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.286365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.876326 (E_RNA) where: Base-Base interactions energy: -1540.498 where: short stacking energy: -618.802 Base-Backbone interact. energy: -0.876 local terms energy: -630.503082 where: bonds (distance) C4'-P energy: -117.916 bonds (distance) P-C4' energy: -117.762 flat angles C4'-P-C4' energy: -126.351 flat angles P-C4'-P energy: -90.002 tors. eta vs tors. theta energy: -178.472 Dist. restrs. and SS energy: 5.590 (S_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: 225 Temperature: 1.350000 Total energy: -2111.731033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.731033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.289476 (E_RNA) where: Base-Base interactions energy: -1503.950 where: short stacking energy: -619.321 Base-Backbone interact. energy: -0.894 local terms energy: -610.446200 where: bonds (distance) C4'-P energy: -95.409 bonds (distance) P-C4' energy: -102.839 flat angles C4'-P-C4' energy: -143.328 flat angles P-C4'-P energy: -83.858 tors. eta vs tors. theta energy: -185.012 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2863.675622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.675622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.798878 (E_RNA) where: Base-Base interactions energy: -2022.398 where: short stacking energy: -851.997 Base-Backbone interact. energy: 0.522 local terms energy: -846.923244 where: bonds (distance) C4'-P energy: -150.044 bonds (distance) P-C4' energy: -152.277 flat angles C4'-P-C4' energy: -169.298 flat angles P-C4'-P energy: -113.430 tors. eta vs tors. theta energy: -261.875 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2778.293705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.293705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.097906 (E_RNA) where: Base-Base interactions energy: -1984.204 where: short stacking energy: -858.311 Base-Backbone interact. energy: -1.964 local terms energy: -798.929820 where: bonds (distance) C4'-P energy: -145.647 bonds (distance) P-C4' energy: -134.915 flat angles C4'-P-C4' energy: -164.075 flat angles P-C4'-P energy: -109.230 tors. eta vs tors. theta energy: -245.063 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2767.484129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.484129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.505039 (E_RNA) where: Base-Base interactions energy: -1971.897 where: short stacking energy: -832.418 Base-Backbone interact. energy: -0.934 local terms energy: -800.674639 where: bonds (distance) C4'-P energy: -140.618 bonds (distance) P-C4' energy: -130.601 flat angles C4'-P-C4' energy: -162.460 flat angles P-C4'-P energy: -115.330 tors. eta vs tors. theta energy: -251.665 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2671.287818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.287818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.888381 (E_RNA) where: Base-Base interactions energy: -1878.985 where: short stacking energy: -807.117 Base-Backbone interact. energy: -1.967 local terms energy: -793.936306 where: bonds (distance) C4'-P energy: -120.474 bonds (distance) P-C4' energy: -131.183 flat angles C4'-P-C4' energy: -174.246 flat angles P-C4'-P energy: -110.136 tors. eta vs tors. theta energy: -257.898 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2566.308252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.308252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.964900 (E_RNA) where: Base-Base interactions energy: -1810.238 where: short stacking energy: -765.000 Base-Backbone interact. energy: -2.417 local terms energy: -757.310083 where: bonds (distance) C4'-P energy: -127.291 bonds (distance) P-C4' energy: -139.790 flat angles C4'-P-C4' energy: -148.800 flat angles P-C4'-P energy: -102.076 tors. eta vs tors. theta energy: -239.353 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2546.495559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.495559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.095036 (E_RNA) where: Base-Base interactions energy: -1827.144 where: short stacking energy: -748.850 Base-Backbone interact. energy: 2.098 local terms energy: -726.049535 where: bonds (distance) C4'-P energy: -114.919 bonds (distance) P-C4' energy: -134.070 flat angles C4'-P-C4' energy: -149.464 flat angles P-C4'-P energy: -104.839 tors. eta vs tors. theta energy: -222.758 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: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2388.298305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.298305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.400118 (E_RNA) where: Base-Base interactions energy: -1708.191 where: short stacking energy: -719.281 Base-Backbone interact. energy: -2.878 local terms energy: -682.330690 where: bonds (distance) C4'-P energy: -118.851 bonds (distance) P-C4' energy: -115.275 flat angles C4'-P-C4' energy: -151.846 flat angles P-C4'-P energy: -92.174 tors. eta vs tors. theta energy: -204.184 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2258.918621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.918621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.246884 (E_RNA) where: Base-Base interactions energy: -1596.545 where: short stacking energy: -659.367 Base-Backbone interact. energy: -3.048 local terms energy: -662.653499 where: bonds (distance) C4'-P energy: -132.772 bonds (distance) P-C4' energy: -110.346 flat angles C4'-P-C4' energy: -154.995 flat angles P-C4'-P energy: -79.438 tors. eta vs tors. theta energy: -185.101 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2215.393723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.393723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.973701 (E_RNA) where: Base-Base interactions energy: -1568.787 where: short stacking energy: -652.065 Base-Backbone interact. energy: -1.611 local terms energy: -647.575681 where: bonds (distance) C4'-P energy: -111.999 bonds (distance) P-C4' energy: -110.533 flat angles C4'-P-C4' energy: -162.459 flat angles P-C4'-P energy: -73.575 tors. eta vs tors. theta energy: -189.009 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -2135.081869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.081869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.211498 (E_RNA) where: Base-Base interactions energy: -1553.202 where: short stacking energy: -614.874 Base-Backbone interact. energy: 2.163 local terms energy: -587.172460 where: bonds (distance) C4'-P energy: -112.378 bonds (distance) P-C4' energy: -97.830 flat angles C4'-P-C4' energy: -126.642 flat angles P-C4'-P energy: -81.362 tors. eta vs tors. theta energy: -168.961 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2874.878678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.878678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.580972 (E_RNA) where: Base-Base interactions energy: -2023.681 where: short stacking energy: -856.711 Base-Backbone interact. energy: -3.028 local terms energy: -852.872176 where: bonds (distance) C4'-P energy: -151.230 bonds (distance) P-C4' energy: -135.154 flat angles C4'-P-C4' energy: -175.511 flat angles P-C4'-P energy: -130.777 tors. eta vs tors. theta energy: -260.200 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2800.203417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.203417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.840105 (E_RNA) where: Base-Base interactions energy: -1974.080 where: short stacking energy: -852.166 Base-Backbone interact. energy: -2.233 local terms energy: -829.527147 where: bonds (distance) C4'-P energy: -141.757 bonds (distance) P-C4' energy: -151.920 flat angles C4'-P-C4' energy: -161.983 flat angles P-C4'-P energy: -125.427 tors. eta vs tors. theta energy: -248.439 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2728.714374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.714374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.341569 (E_RNA) where: Base-Base interactions energy: -1927.329 where: short stacking energy: -827.726 Base-Backbone interact. energy: -1.671 local terms energy: -805.341040 where: bonds (distance) C4'-P energy: -120.598 bonds (distance) P-C4' energy: -140.464 flat angles C4'-P-C4' energy: -171.595 flat angles P-C4'-P energy: -120.888 tors. eta vs tors. theta energy: -251.795 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2676.556260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.556260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.789733 (E_RNA) where: Base-Base interactions energy: -1882.446 where: short stacking energy: -803.711 Base-Backbone interact. energy: -1.766 local terms energy: -794.578227 where: bonds (distance) C4'-P energy: -140.353 bonds (distance) P-C4' energy: -138.085 flat angles C4'-P-C4' energy: -157.885 flat angles P-C4'-P energy: -106.134 tors. eta vs tors. theta energy: -252.122 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2586.712344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.712344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.027594 (E_RNA) where: Base-Base interactions energy: -1848.282 where: short stacking energy: -785.481 Base-Backbone interact. energy: -1.692 local terms energy: -740.052913 where: bonds (distance) C4'-P energy: -146.576 bonds (distance) P-C4' energy: -116.564 flat angles C4'-P-C4' energy: -145.533 flat angles P-C4'-P energy: -93.167 tors. eta vs tors. theta energy: -238.212 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2511.574525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.574525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.736686 (E_RNA) where: Base-Base interactions energy: -1775.936 where: short stacking energy: -753.621 Base-Backbone interact. energy: -0.320 local terms energy: -738.480548 where: bonds (distance) C4'-P energy: -117.797 bonds (distance) P-C4' energy: -133.508 flat angles C4'-P-C4' energy: -160.920 flat angles P-C4'-P energy: -91.460 tors. eta vs tors. theta energy: -234.795 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2449.437266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.437266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.009218 (E_RNA) where: Base-Base interactions energy: -1747.544 where: short stacking energy: -729.256 Base-Backbone interact. energy: 2.301 local terms energy: -707.766338 where: bonds (distance) C4'-P energy: -121.875 bonds (distance) P-C4' energy: -130.841 flat angles C4'-P-C4' energy: -148.533 flat angles P-C4'-P energy: -85.548 tors. eta vs tors. theta energy: -220.968 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2263.419347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.419347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.210045 (E_RNA) where: Base-Base interactions energy: -1596.666 where: short stacking energy: -628.222 Base-Backbone interact. energy: -2.541 local terms energy: -666.002447 where: bonds (distance) C4'-P energy: -117.374 bonds (distance) P-C4' energy: -128.207 flat angles C4'-P-C4' energy: -139.291 flat angles P-C4'-P energy: -88.662 tors. eta vs tors. theta energy: -192.468 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2140.549427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.549427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.697328 (E_RNA) where: Base-Base interactions energy: -1504.501 where: short stacking energy: -595.295 Base-Backbone interact. energy: 0.374 local terms energy: -640.570170 where: bonds (distance) C4'-P energy: -114.137 bonds (distance) P-C4' energy: -127.410 flat angles C4'-P-C4' energy: -129.488 flat angles P-C4'-P energy: -84.998 tors. eta vs tors. theta energy: -184.538 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -2082.581084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.581084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.882260 (E_RNA) where: Base-Base interactions energy: -1481.971 where: short stacking energy: -632.833 Base-Backbone interact. energy: -0.334 local terms energy: -613.576853 where: bonds (distance) C4'-P energy: -108.864 bonds (distance) P-C4' energy: -120.301 flat angles C4'-P-C4' energy: -127.779 flat angles P-C4'-P energy: -77.330 tors. eta vs tors. theta energy: -179.303 Dist. restrs. and SS energy: 13.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2881.150856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.150856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.557525 (E_RNA) where: Base-Base interactions energy: -2027.248 where: short stacking energy: -858.337 Base-Backbone interact. energy: -3.257 local terms energy: -855.052120 where: bonds (distance) C4'-P energy: -148.430 bonds (distance) P-C4' energy: -142.120 flat angles C4'-P-C4' energy: -175.911 flat angles P-C4'-P energy: -121.578 tors. eta vs tors. theta energy: -267.013 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: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2836.363649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.363649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.008779 (E_RNA) where: Base-Base interactions energy: -2005.289 where: short stacking energy: -835.459 Base-Backbone interact. energy: -4.161 local terms energy: -834.559350 where: bonds (distance) C4'-P energy: -145.562 bonds (distance) P-C4' energy: -145.006 flat angles C4'-P-C4' energy: -166.252 flat angles P-C4'-P energy: -122.972 tors. eta vs tors. theta energy: -254.769 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2709.038467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.038467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.031430 (E_RNA) where: Base-Base interactions energy: -1930.980 where: short stacking energy: -801.522 Base-Backbone interact. energy: -4.266 local terms energy: -778.786210 where: bonds (distance) C4'-P energy: -129.430 bonds (distance) P-C4' energy: -127.884 flat angles C4'-P-C4' energy: -164.967 flat angles P-C4'-P energy: -122.766 tors. eta vs tors. theta energy: -233.740 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2670.704669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.704669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.565329 (E_RNA) where: Base-Base interactions energy: -1904.582 where: short stacking energy: -785.533 Base-Backbone interact. energy: 3.386 local terms energy: -771.369126 where: bonds (distance) C4'-P energy: -129.304 bonds (distance) P-C4' energy: -138.829 flat angles C4'-P-C4' energy: -156.051 flat angles P-C4'-P energy: -103.071 tors. eta vs tors. theta energy: -244.115 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2559.976911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.976911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.910441 (E_RNA) where: Base-Base interactions energy: -1818.944 where: short stacking energy: -780.919 Base-Backbone interact. energy: -1.832 local terms energy: -747.134063 where: bonds (distance) C4'-P energy: -123.611 bonds (distance) P-C4' energy: -123.429 flat angles C4'-P-C4' energy: -162.151 flat angles P-C4'-P energy: -104.147 tors. eta vs tors. theta energy: -233.795 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2530.651938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.651938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.486712 (E_RNA) where: Base-Base interactions energy: -1789.096 where: short stacking energy: -741.733 Base-Backbone interact. energy: 2.190 local terms energy: -749.580416 where: bonds (distance) C4'-P energy: -129.195 bonds (distance) P-C4' energy: -128.048 flat angles C4'-P-C4' energy: -164.565 flat angles P-C4'-P energy: -102.207 tors. eta vs tors. theta energy: -225.564 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2444.469644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.469644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.868778 (E_RNA) where: Base-Base interactions energy: -1737.833 where: short stacking energy: -723.254 Base-Backbone interact. energy: -1.584 local terms energy: -712.451665 where: bonds (distance) C4'-P energy: -116.058 bonds (distance) P-C4' energy: -127.952 flat angles C4'-P-C4' energy: -161.223 flat angles P-C4'-P energy: -86.079 tors. eta vs tors. theta energy: -221.140 Dist. restrs. and SS energy: 7.399 (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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2259.053307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.053307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.349182 (E_RNA) where: Base-Base interactions energy: -1584.734 where: short stacking energy: -669.758 Base-Backbone interact. energy: -1.776 local terms energy: -677.839143 where: bonds (distance) C4'-P energy: -118.954 bonds (distance) P-C4' energy: -138.594 flat angles C4'-P-C4' energy: -133.187 flat angles P-C4'-P energy: -96.215 tors. eta vs tors. theta energy: -190.889 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2195.270104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.270104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.297668 (E_RNA) where: Base-Base interactions energy: -1582.184 where: short stacking energy: -673.347 Base-Backbone interact. energy: 0.469 local terms energy: -622.582159 where: bonds (distance) C4'-P energy: -95.710 bonds (distance) P-C4' energy: -107.090 flat angles C4'-P-C4' energy: -134.829 flat angles P-C4'-P energy: -86.480 tors. eta vs tors. theta energy: -198.473 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: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -2083.847901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.847901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.454807 (E_RNA) where: Base-Base interactions energy: -1483.763 where: short stacking energy: -590.539 Base-Backbone interact. energy: -2.240 local terms energy: -608.451532 where: bonds (distance) C4'-P energy: -99.671 bonds (distance) P-C4' energy: -129.073 flat angles C4'-P-C4' energy: -133.663 flat angles P-C4'-P energy: -79.654 tors. eta vs tors. theta energy: -166.391 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2876.320815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.320815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.408123 (E_RNA) where: Base-Base interactions energy: -2004.517 where: short stacking energy: -849.855 Base-Backbone interact. energy: -2.893 local terms energy: -873.998132 where: bonds (distance) C4'-P energy: -154.112 bonds (distance) P-C4' energy: -163.738 flat angles C4'-P-C4' energy: -177.527 flat angles P-C4'-P energy: -118.146 tors. eta vs tors. theta energy: -260.474 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2826.223528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.223528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.688429 (E_RNA) where: Base-Base interactions energy: -1991.997 where: short stacking energy: -850.337 Base-Backbone interact. energy: -0.624 local terms energy: -840.067193 where: bonds (distance) C4'-P energy: -143.160 bonds (distance) P-C4' energy: -152.335 flat angles C4'-P-C4' energy: -172.635 flat angles P-C4'-P energy: -119.250 tors. eta vs tors. theta energy: -252.688 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2723.822948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.822948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.432943 (E_RNA) where: Base-Base interactions energy: -1931.100 where: short stacking energy: -818.094 Base-Backbone interact. energy: -1.533 local terms energy: -795.799731 where: bonds (distance) C4'-P energy: -146.873 bonds (distance) P-C4' energy: -139.983 flat angles C4'-P-C4' energy: -164.435 flat angles P-C4'-P energy: -102.863 tors. eta vs tors. theta energy: -241.646 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2681.909306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.909306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.202559 (E_RNA) where: Base-Base interactions energy: -1898.933 where: short stacking energy: -819.992 Base-Backbone interact. energy: -1.534 local terms energy: -783.735237 where: bonds (distance) C4'-P energy: -114.358 bonds (distance) P-C4' energy: -149.934 flat angles C4'-P-C4' energy: -161.909 flat angles P-C4'-P energy: -105.177 tors. eta vs tors. theta energy: -252.358 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2562.642730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.642730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.527074 (E_RNA) where: Base-Base interactions energy: -1834.307 where: short stacking energy: -775.584 Base-Backbone interact. energy: -2.281 local terms energy: -732.938887 where: bonds (distance) C4'-P energy: -132.336 bonds (distance) P-C4' energy: -112.917 flat angles C4'-P-C4' energy: -163.493 flat angles P-C4'-P energy: -94.284 tors. eta vs tors. theta energy: -229.908 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2520.872822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.872822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.744339 (E_RNA) where: Base-Base interactions energy: -1789.997 where: short stacking energy: -745.078 Base-Backbone interact. energy: -1.530 local terms energy: -733.217175 where: bonds (distance) C4'-P energy: -124.121 bonds (distance) P-C4' energy: -141.187 flat angles C4'-P-C4' energy: -149.408 flat angles P-C4'-P energy: -98.982 tors. eta vs tors. theta energy: -219.519 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2488.548576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.548576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.276584 (E_RNA) where: Base-Base interactions energy: -1743.498 where: short stacking energy: -756.024 Base-Backbone interact. energy: -3.552 local terms energy: -747.227333 where: bonds (distance) C4'-P energy: -123.581 bonds (distance) P-C4' energy: -130.079 flat angles C4'-P-C4' energy: -159.024 flat angles P-C4'-P energy: -100.638 tors. eta vs tors. theta energy: -233.906 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2246.751641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.751641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.461492 (E_RNA) where: Base-Base interactions energy: -1558.224 where: short stacking energy: -642.987 Base-Backbone interact. energy: 1.381 local terms energy: -693.618736 where: bonds (distance) C4'-P energy: -126.985 bonds (distance) P-C4' energy: -136.985 flat angles C4'-P-C4' energy: -143.361 flat angles P-C4'-P energy: -96.905 tors. eta vs tors. theta energy: -189.383 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2128.653546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.653546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.103873 (E_RNA) where: Base-Base interactions energy: -1523.587 where: short stacking energy: -623.010 Base-Backbone interact. energy: -0.452 local terms energy: -610.064267 where: bonds (distance) C4'-P energy: -109.700 bonds (distance) P-C4' energy: -114.654 flat angles C4'-P-C4' energy: -134.017 flat angles P-C4'-P energy: -87.654 tors. eta vs tors. theta energy: -164.039 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -2086.750307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.750307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.170815 (E_RNA) where: Base-Base interactions energy: -1521.697 where: short stacking energy: -607.969 Base-Backbone interact. energy: 3.797 local terms energy: -573.270870 where: bonds (distance) C4'-P energy: -103.484 bonds (distance) P-C4' energy: -107.020 flat angles C4'-P-C4' energy: -126.827 flat angles P-C4'-P energy: -74.844 tors. eta vs tors. theta energy: -161.096 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2889.871211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.871211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.532906 (E_RNA) where: Base-Base interactions energy: -2026.403 where: short stacking energy: -881.717 Base-Backbone interact. energy: -1.598 local terms energy: -865.531678 where: bonds (distance) C4'-P energy: -152.920 bonds (distance) P-C4' energy: -145.085 flat angles C4'-P-C4' energy: -175.372 flat angles P-C4'-P energy: -119.661 tors. eta vs tors. theta energy: -272.494 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: 230 Temperature: 0.950000 Total energy: -2823.545367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.545367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.346888 (E_RNA) where: Base-Base interactions energy: -2001.018 where: short stacking energy: -853.150 Base-Backbone interact. energy: -2.114 local terms energy: -827.214818 where: bonds (distance) C4'-P energy: -134.330 bonds (distance) P-C4' energy: -152.662 flat angles C4'-P-C4' energy: -179.763 flat angles P-C4'-P energy: -107.000 tors. eta vs tors. theta energy: -253.460 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2684.725528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.725528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.871076 (E_RNA) where: Base-Base interactions energy: -1877.140 where: short stacking energy: -802.958 Base-Backbone interact. energy: -2.156 local terms energy: -809.575189 where: bonds (distance) C4'-P energy: -142.976 bonds (distance) P-C4' energy: -149.233 flat angles C4'-P-C4' energy: -154.371 flat angles P-C4'-P energy: -121.933 tors. eta vs tors. theta energy: -241.063 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2675.393610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.393610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.426601 (E_RNA) where: Base-Base interactions energy: -1888.729 where: short stacking energy: -819.340 Base-Backbone interact. energy: -1.169 local terms energy: -787.529270 where: bonds (distance) C4'-P energy: -126.591 bonds (distance) P-C4' energy: -136.604 flat angles C4'-P-C4' energy: -165.231 flat angles P-C4'-P energy: -108.576 tors. eta vs tors. theta energy: -250.528 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2568.223990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.223990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.967594 (E_RNA) where: Base-Base interactions energy: -1813.370 where: short stacking energy: -776.954 Base-Backbone interact. energy: 0.717 local terms energy: -762.315052 where: bonds (distance) C4'-P energy: -133.061 bonds (distance) P-C4' energy: -127.883 flat angles C4'-P-C4' energy: -168.586 flat angles P-C4'-P energy: -94.430 tors. eta vs tors. theta energy: -238.355 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2481.466658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.466658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.465163 (E_RNA) where: Base-Base interactions energy: -1782.145 where: short stacking energy: -755.292 Base-Backbone interact. energy: -1.223 local terms energy: -704.096942 where: bonds (distance) C4'-P energy: -122.976 bonds (distance) P-C4' energy: -120.094 flat angles C4'-P-C4' energy: -148.630 flat angles P-C4'-P energy: -91.326 tors. eta vs tors. theta energy: -221.071 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2445.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.772425 (E_RNA) where: Base-Base interactions energy: -1702.600 where: short stacking energy: -729.444 Base-Backbone interact. energy: -2.470 local terms energy: -742.702266 where: bonds (distance) C4'-P energy: -125.767 bonds (distance) P-C4' energy: -122.646 flat angles C4'-P-C4' energy: -146.897 flat angles P-C4'-P energy: -110.519 tors. eta vs tors. theta energy: -236.874 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2221.179112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.179112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.740455 (E_RNA) where: Base-Base interactions energy: -1581.908 where: short stacking energy: -660.279 Base-Backbone interact. energy: 3.185 local terms energy: -651.018245 where: bonds (distance) C4'-P energy: -118.966 bonds (distance) P-C4' energy: -121.685 flat angles C4'-P-C4' energy: -140.722 flat angles P-C4'-P energy: -88.005 tors. eta vs tors. theta energy: -181.639 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2202.670817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.670817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.104843 (E_RNA) where: Base-Base interactions energy: -1582.009 where: short stacking energy: -663.604 Base-Backbone interact. energy: 0.584 local terms energy: -623.680722 where: bonds (distance) C4'-P energy: -106.453 bonds (distance) P-C4' energy: -111.712 flat angles C4'-P-C4' energy: -133.779 flat angles P-C4'-P energy: -80.119 tors. eta vs tors. theta energy: -191.618 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -2078.191534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.191534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.134932 (E_RNA) where: Base-Base interactions energy: -1459.209 where: short stacking energy: -564.791 Base-Backbone interact. energy: -0.184 local terms energy: -623.741659 where: bonds (distance) C4'-P energy: -116.869 bonds (distance) P-C4' energy: -127.346 flat angles C4'-P-C4' energy: -136.559 flat angles P-C4'-P energy: -89.963 tors. eta vs tors. theta energy: -153.006 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2871.425865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.425865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.123310 (E_RNA) where: Base-Base interactions energy: -2015.344 where: short stacking energy: -880.641 Base-Backbone interact. energy: -1.932 local terms energy: -859.846895 where: bonds (distance) C4'-P energy: -147.246 bonds (distance) P-C4' energy: -156.456 flat angles C4'-P-C4' energy: -171.310 flat angles P-C4'-P energy: -117.646 tors. eta vs tors. theta energy: -267.189 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2823.497055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.497055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.225602 (E_RNA) where: Base-Base interactions energy: -2003.064 where: short stacking energy: -840.786 Base-Backbone interact. energy: -1.592 local terms energy: -824.570210 where: bonds (distance) C4'-P energy: -135.979 bonds (distance) P-C4' energy: -140.520 flat angles C4'-P-C4' energy: -178.429 flat angles P-C4'-P energy: -116.843 tors. eta vs tors. theta energy: -252.800 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2710.818024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.818024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.213953 (E_RNA) where: Base-Base interactions energy: -1927.870 where: short stacking energy: -829.278 Base-Backbone interact. energy: -1.676 local terms energy: -786.667760 where: bonds (distance) C4'-P energy: -133.605 bonds (distance) P-C4' energy: -134.322 flat angles C4'-P-C4' energy: -160.203 flat angles P-C4'-P energy: -112.313 tors. eta vs tors. theta energy: -246.226 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2681.573454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.573454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.954425 (E_RNA) where: Base-Base interactions energy: -1892.107 where: short stacking energy: -792.982 Base-Backbone interact. energy: -4.766 local terms energy: -787.081207 where: bonds (distance) C4'-P energy: -124.206 bonds (distance) P-C4' energy: -134.403 flat angles C4'-P-C4' energy: -163.465 flat angles P-C4'-P energy: -117.812 tors. eta vs tors. theta energy: -247.195 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2564.805920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.805920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.721669 (E_RNA) where: Base-Base interactions energy: -1846.023 where: short stacking energy: -771.174 Base-Backbone interact. energy: -1.592 local terms energy: -724.106913 where: bonds (distance) C4'-P energy: -132.006 bonds (distance) P-C4' energy: -120.491 flat angles C4'-P-C4' energy: -157.993 flat angles P-C4'-P energy: -87.942 tors. eta vs tors. theta energy: -225.675 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2475.893969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.893969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.356633 (E_RNA) where: Base-Base interactions energy: -1752.111 where: short stacking energy: -745.717 Base-Backbone interact. energy: -1.061 local terms energy: -728.184491 where: bonds (distance) C4'-P energy: -118.342 bonds (distance) P-C4' energy: -130.981 flat angles C4'-P-C4' energy: -161.990 flat angles P-C4'-P energy: -98.026 tors. eta vs tors. theta energy: -218.845 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2413.795031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.795031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.071208 (E_RNA) where: Base-Base interactions energy: -1708.267 where: short stacking energy: -723.330 Base-Backbone interact. energy: 2.780 local terms energy: -711.584491 where: bonds (distance) C4'-P energy: -121.368 bonds (distance) P-C4' energy: -139.421 flat angles C4'-P-C4' energy: -146.376 flat angles P-C4'-P energy: -96.600 tors. eta vs tors. theta energy: -207.819 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2211.655039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.655039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.627042 (E_RNA) where: Base-Base interactions energy: -1582.169 where: short stacking energy: -645.790 Base-Backbone interact. energy: 0.408 local terms energy: -635.866664 where: bonds (distance) C4'-P energy: -114.451 bonds (distance) P-C4' energy: -115.763 flat angles C4'-P-C4' energy: -137.515 flat angles P-C4'-P energy: -75.053 tors. eta vs tors. theta energy: -193.084 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2221.469259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.469259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.498797 (E_RNA) where: Base-Base interactions energy: -1548.403 where: short stacking energy: -672.022 Base-Backbone interact. energy: -2.542 local terms energy: -676.553873 where: bonds (distance) C4'-P energy: -123.756 bonds (distance) P-C4' energy: -131.256 flat angles C4'-P-C4' energy: -137.546 flat angles P-C4'-P energy: -87.138 tors. eta vs tors. theta energy: -196.858 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -2060.172732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.172732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.302535 (E_RNA) where: Base-Base interactions energy: -1473.057 where: short stacking energy: -586.321 Base-Backbone interact. energy: -3.520 local terms energy: -589.724905 where: bonds (distance) C4'-P energy: -111.608 bonds (distance) P-C4' energy: -114.696 flat angles C4'-P-C4' energy: -129.074 flat angles P-C4'-P energy: -87.101 tors. eta vs tors. theta energy: -147.245 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2878.215170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.215170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.869325 (E_RNA) where: Base-Base interactions energy: -2019.557 where: short stacking energy: -870.874 Base-Backbone interact. energy: -2.230 local terms energy: -863.081674 where: bonds (distance) C4'-P energy: -151.100 bonds (distance) P-C4' energy: -142.604 flat angles C4'-P-C4' energy: -178.160 flat angles P-C4'-P energy: -129.832 tors. eta vs tors. theta energy: -261.386 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2829.039569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.039569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.884806 (E_RNA) where: Base-Base interactions energy: -1983.973 where: short stacking energy: -873.256 Base-Backbone interact. energy: -1.020 local terms energy: -851.892121 where: bonds (distance) C4'-P energy: -154.455 bonds (distance) P-C4' energy: -150.085 flat angles C4'-P-C4' energy: -168.765 flat angles P-C4'-P energy: -119.970 tors. eta vs tors. theta energy: -258.617 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2690.504347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.504347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.094513 (E_RNA) where: Base-Base interactions energy: -1910.526 where: short stacking energy: -804.013 Base-Backbone interact. energy: -1.402 local terms energy: -784.167143 where: bonds (distance) C4'-P energy: -132.268 bonds (distance) P-C4' energy: -135.110 flat angles C4'-P-C4' energy: -174.841 flat angles P-C4'-P energy: -105.180 tors. eta vs tors. theta energy: -236.769 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2661.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.873897 (E_RNA) where: Base-Base interactions energy: -1897.406 where: short stacking energy: -777.161 Base-Backbone interact. energy: -2.896 local terms energy: -763.572506 where: bonds (distance) C4'-P energy: -124.012 bonds (distance) P-C4' energy: -138.543 flat angles C4'-P-C4' energy: -172.121 flat angles P-C4'-P energy: -88.174 tors. eta vs tors. theta energy: -240.721 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2584.630773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.630773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.896369 (E_RNA) where: Base-Base interactions energy: -1842.239 where: short stacking energy: -771.865 Base-Backbone interact. energy: 2.784 local terms energy: -752.441290 where: bonds (distance) C4'-P energy: -110.672 bonds (distance) P-C4' energy: -134.564 flat angles C4'-P-C4' energy: -151.872 flat angles P-C4'-P energy: -118.854 tors. eta vs tors. theta energy: -236.479 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2421.731647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.731647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.504586 (E_RNA) where: Base-Base interactions energy: -1713.023 where: short stacking energy: -716.579 Base-Backbone interact. energy: -2.724 local terms energy: -711.757618 where: bonds (distance) C4'-P energy: -109.432 bonds (distance) P-C4' energy: -131.187 flat angles C4'-P-C4' energy: -151.289 flat angles P-C4'-P energy: -104.542 tors. eta vs tors. theta energy: -215.308 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2443.668735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.668735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.536619 (E_RNA) where: Base-Base interactions energy: -1698.053 where: short stacking energy: -734.080 Base-Backbone interact. energy: -0.298 local terms energy: -753.185041 where: bonds (distance) C4'-P energy: -122.203 bonds (distance) P-C4' energy: -139.396 flat angles C4'-P-C4' energy: -156.961 flat angles P-C4'-P energy: -107.479 tors. eta vs tors. theta energy: -227.147 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2282.498763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.498763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.150014 (E_RNA) where: Base-Base interactions energy: -1619.753 where: short stacking energy: -668.240 Base-Backbone interact. energy: 0.248 local terms energy: -668.645450 where: bonds (distance) C4'-P energy: -107.954 bonds (distance) P-C4' energy: -119.838 flat angles C4'-P-C4' energy: -163.447 flat angles P-C4'-P energy: -95.528 tors. eta vs tors. theta energy: -181.879 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2158.281986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.281986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.994425 (E_RNA) where: Base-Base interactions energy: -1540.039 where: short stacking energy: -612.656 Base-Backbone interact. energy: 0.351 local terms energy: -625.306501 where: bonds (distance) C4'-P energy: -95.952 bonds (distance) P-C4' energy: -114.840 flat angles C4'-P-C4' energy: -147.936 flat angles P-C4'-P energy: -93.196 tors. eta vs tors. theta energy: -173.382 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -2070.780636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.780636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.698759 (E_RNA) where: Base-Base interactions energy: -1470.058 where: short stacking energy: -583.221 Base-Backbone interact. energy: -2.557 local terms energy: -609.083650 where: bonds (distance) C4'-P energy: -96.566 bonds (distance) P-C4' energy: -114.181 flat angles C4'-P-C4' energy: -138.907 flat angles P-C4'-P energy: -89.873 tors. eta vs tors. theta energy: -169.557 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2873.272963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.272963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.772854 (E_RNA) where: Base-Base interactions energy: -2008.953 where: short stacking energy: -860.052 Base-Backbone interact. energy: -2.837 local terms energy: -865.982727 where: bonds (distance) C4'-P energy: -145.949 bonds (distance) P-C4' energy: -157.896 flat angles C4'-P-C4' energy: -180.337 flat angles P-C4'-P energy: -126.257 tors. eta vs tors. theta energy: -255.544 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2824.840915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.840915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.515780 (E_RNA) where: Base-Base interactions energy: -2010.235 where: short stacking energy: -844.227 Base-Backbone interact. energy: -3.050 local terms energy: -818.231122 where: bonds (distance) C4'-P energy: -139.971 bonds (distance) P-C4' energy: -144.482 flat angles C4'-P-C4' energy: -169.446 flat angles P-C4'-P energy: -112.882 tors. eta vs tors. theta energy: -251.450 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2669.419214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.419214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.818785 (E_RNA) where: Base-Base interactions energy: -1909.598 where: short stacking energy: -811.295 Base-Backbone interact. energy: -1.409 local terms energy: -763.811627 where: bonds (distance) C4'-P energy: -132.531 bonds (distance) P-C4' energy: -129.279 flat angles C4'-P-C4' energy: -166.731 flat angles P-C4'-P energy: -96.096 tors. eta vs tors. theta energy: -239.175 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2623.916982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.916982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.288754 (E_RNA) where: Base-Base interactions energy: -1859.865 where: short stacking energy: -800.637 Base-Backbone interact. energy: 0.783 local terms energy: -771.206543 where: bonds (distance) C4'-P energy: -121.382 bonds (distance) P-C4' energy: -145.363 flat angles C4'-P-C4' energy: -155.212 flat angles P-C4'-P energy: -107.975 tors. eta vs tors. theta energy: -241.275 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2584.438442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.438442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.022726 (E_RNA) where: Base-Base interactions energy: -1832.069 where: short stacking energy: -772.765 Base-Backbone interact. energy: -1.942 local terms energy: -752.011340 where: bonds (distance) C4'-P energy: -136.077 bonds (distance) P-C4' energy: -115.905 flat angles C4'-P-C4' energy: -162.347 flat angles P-C4'-P energy: -96.204 tors. eta vs tors. theta energy: -241.479 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2478.352502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.352502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.885539 (E_RNA) where: Base-Base interactions energy: -1759.766 where: short stacking energy: -748.463 Base-Backbone interact. energy: -1.141 local terms energy: -721.978157 where: bonds (distance) C4'-P energy: -132.658 bonds (distance) P-C4' energy: -104.033 flat angles C4'-P-C4' energy: -160.542 flat angles P-C4'-P energy: -99.600 tors. eta vs tors. theta energy: -225.144 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2473.572211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.572211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.110042 (E_RNA) where: Base-Base interactions energy: -1766.928 where: short stacking energy: -757.086 Base-Backbone interact. energy: 2.306 local terms energy: -712.488588 where: bonds (distance) C4'-P energy: -127.869 bonds (distance) P-C4' energy: -100.558 flat angles C4'-P-C4' energy: -148.603 flat angles P-C4'-P energy: -106.241 tors. eta vs tors. theta energy: -229.218 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2297.194260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.194260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.474364 (E_RNA) where: Base-Base interactions energy: -1612.007 where: short stacking energy: -670.766 Base-Backbone interact. energy: -1.490 local terms energy: -690.977056 where: bonds (distance) C4'-P energy: -125.562 bonds (distance) P-C4' energy: -124.754 flat angles C4'-P-C4' energy: -152.697 flat angles P-C4'-P energy: -81.988 tors. eta vs tors. theta energy: -205.976 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2172.475190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.475190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.769468 (E_RNA) where: Base-Base interactions energy: -1575.263 where: short stacking energy: -643.209 Base-Backbone interact. energy: -0.440 local terms energy: -609.065584 where: bonds (distance) C4'-P energy: -94.929 bonds (distance) P-C4' energy: -112.009 flat angles C4'-P-C4' energy: -140.408 flat angles P-C4'-P energy: -83.325 tors. eta vs tors. theta energy: -178.394 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -2034.436435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.436435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.618210 (E_RNA) where: Base-Base interactions energy: -1450.142 where: short stacking energy: -573.429 Base-Backbone interact. energy: 6.603 local terms energy: -601.079102 where: bonds (distance) C4'-P energy: -114.672 bonds (distance) P-C4' energy: -115.955 flat angles C4'-P-C4' energy: -130.972 flat angles P-C4'-P energy: -72.117 tors. eta vs tors. theta energy: -167.364 Dist. restrs. and SS energy: 10.182 (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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2902.553094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.553094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.347650 (E_RNA) where: Base-Base interactions energy: -2038.327 where: short stacking energy: -879.742 Base-Backbone interact. energy: -1.322 local terms energy: -868.698890 where: bonds (distance) C4'-P energy: -148.238 bonds (distance) P-C4' energy: -152.464 flat angles C4'-P-C4' energy: -173.781 flat angles P-C4'-P energy: -127.149 tors. eta vs tors. theta energy: -267.067 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2804.037922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.037922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.245947 (E_RNA) where: Base-Base interactions energy: -1998.671 where: short stacking energy: -862.601 Base-Backbone interact. energy: -1.315 local terms energy: -812.260835 where: bonds (distance) C4'-P energy: -144.973 bonds (distance) P-C4' energy: -138.108 flat angles C4'-P-C4' energy: -163.116 flat angles P-C4'-P energy: -107.163 tors. eta vs tors. theta energy: -258.901 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2700.722258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.722258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.263547 (E_RNA) where: Base-Base interactions energy: -1900.540 where: short stacking energy: -803.658 Base-Backbone interact. energy: -0.711 local terms energy: -803.011776 where: bonds (distance) C4'-P energy: -134.943 bonds (distance) P-C4' energy: -139.476 flat angles C4'-P-C4' energy: -178.628 flat angles P-C4'-P energy: -104.643 tors. eta vs tors. theta energy: -245.321 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2638.476657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.476657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.191529 (E_RNA) where: Base-Base interactions energy: -1868.065 where: short stacking energy: -798.909 Base-Backbone interact. energy: -3.702 local terms energy: -772.424170 where: bonds (distance) C4'-P energy: -134.866 bonds (distance) P-C4' energy: -124.900 flat angles C4'-P-C4' energy: -161.168 flat angles P-C4'-P energy: -109.227 tors. eta vs tors. theta energy: -242.263 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: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2609.627765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.627765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.071560 (E_RNA) where: Base-Base interactions energy: -1861.702 where: short stacking energy: -795.152 Base-Backbone interact. energy: 2.252 local terms energy: -752.621428 where: bonds (distance) C4'-P energy: -129.791 bonds (distance) P-C4' energy: -118.351 flat angles C4'-P-C4' energy: -153.947 flat angles P-C4'-P energy: -103.314 tors. eta vs tors. theta energy: -247.218 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: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2466.088630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.088630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.989841 (E_RNA) where: Base-Base interactions energy: -1753.827 where: short stacking energy: -751.855 Base-Backbone interact. energy: -2.098 local terms energy: -715.064367 where: bonds (distance) C4'-P energy: -108.668 bonds (distance) P-C4' energy: -131.094 flat angles C4'-P-C4' energy: -161.123 flat angles P-C4'-P energy: -82.665 tors. eta vs tors. theta energy: -231.515 Dist. restrs. and SS energy: 4.901 (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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2405.675117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.675117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.298431 (E_RNA) where: Base-Base interactions energy: -1705.661 where: short stacking energy: -715.019 Base-Backbone interact. energy: 0.092 local terms energy: -708.729004 where: bonds (distance) C4'-P energy: -130.328 bonds (distance) P-C4' energy: -130.952 flat angles C4'-P-C4' energy: -156.874 flat angles P-C4'-P energy: -83.654 tors. eta vs tors. theta energy: -206.921 Dist. restrs. and SS energy: 8.623 (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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2273.765759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.765759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.448373 (E_RNA) where: Base-Base interactions energy: -1615.864 where: short stacking energy: -679.811 Base-Backbone interact. energy: -1.264 local terms energy: -662.320015 where: bonds (distance) C4'-P energy: -108.771 bonds (distance) P-C4' energy: -132.643 flat angles C4'-P-C4' energy: -128.073 flat angles P-C4'-P energy: -93.197 tors. eta vs tors. theta energy: -199.637 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -2142.914938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.914938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.037356 (E_RNA) where: Base-Base interactions energy: -1547.651 where: short stacking energy: -650.399 Base-Backbone interact. energy: -2.081 local terms energy: -598.305843 where: bonds (distance) C4'-P energy: -102.642 bonds (distance) P-C4' energy: -103.432 flat angles C4'-P-C4' energy: -135.293 flat angles P-C4'-P energy: -76.149 tors. eta vs tors. theta energy: -180.790 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -2054.175134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.175134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.624193 (E_RNA) where: Base-Base interactions energy: -1466.295 where: short stacking energy: -594.879 Base-Backbone interact. energy: 2.730 local terms energy: -597.059077 where: bonds (distance) C4'-P energy: -114.592 bonds (distance) P-C4' energy: -114.489 flat angles C4'-P-C4' energy: -119.996 flat angles P-C4'-P energy: -79.736 tors. eta vs tors. theta energy: -168.247 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2882.604118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.889108 (E_RNA) where: Base-Base interactions energy: -2017.677 where: short stacking energy: -877.673 Base-Backbone interact. energy: -3.143 local terms energy: -868.069358 where: bonds (distance) C4'-P energy: -151.045 bonds (distance) P-C4' energy: -155.357 flat angles C4'-P-C4' energy: -165.754 flat angles P-C4'-P energy: -125.776 tors. eta vs tors. theta energy: -270.138 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2820.159101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.159101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.192199 (E_RNA) where: Base-Base interactions energy: -1993.608 where: short stacking energy: -837.603 Base-Backbone interact. energy: -5.154 local terms energy: -825.430830 where: bonds (distance) C4'-P energy: -127.594 bonds (distance) P-C4' energy: -143.954 flat angles C4'-P-C4' energy: -169.317 flat angles P-C4'-P energy: -123.511 tors. eta vs tors. theta energy: -261.055 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2720.482867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.482867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.614906 (E_RNA) where: Base-Base interactions energy: -1937.893 where: short stacking energy: -832.966 Base-Backbone interact. energy: -2.135 local terms energy: -783.586441 where: bonds (distance) C4'-P energy: -122.253 bonds (distance) P-C4' energy: -137.777 flat angles C4'-P-C4' energy: -169.013 flat angles P-C4'-P energy: -111.062 tors. eta vs tors. theta energy: -243.481 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2673.174454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.174454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.189467 (E_RNA) where: Base-Base interactions energy: -1871.414 where: short stacking energy: -820.457 Base-Backbone interact. energy: -0.784 local terms energy: -802.992137 where: bonds (distance) C4'-P energy: -137.287 bonds (distance) P-C4' energy: -147.123 flat angles C4'-P-C4' energy: -163.670 flat angles P-C4'-P energy: -111.825 tors. eta vs tors. theta energy: -243.087 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2584.006262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.006262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.443267 (E_RNA) where: Base-Base interactions energy: -1842.661 where: short stacking energy: -782.055 Base-Backbone interact. energy: -3.474 local terms energy: -741.308510 where: bonds (distance) C4'-P energy: -132.384 bonds (distance) P-C4' energy: -121.124 flat angles C4'-P-C4' energy: -164.245 flat angles P-C4'-P energy: -92.395 tors. eta vs tors. theta energy: -231.160 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: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2468.438330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.438330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.775956 (E_RNA) where: Base-Base interactions energy: -1744.078 where: short stacking energy: -735.717 Base-Backbone interact. energy: -1.813 local terms energy: -726.885410 where: bonds (distance) C4'-P energy: -133.610 bonds (distance) P-C4' energy: -122.846 flat angles C4'-P-C4' energy: -145.833 flat angles P-C4'-P energy: -100.961 tors. eta vs tors. theta energy: -223.635 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2419.891535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.891535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.000025 (E_RNA) where: Base-Base interactions energy: -1698.662 where: short stacking energy: -714.181 Base-Backbone interact. energy: -0.461 local terms energy: -725.876922 where: bonds (distance) C4'-P energy: -120.383 bonds (distance) P-C4' energy: -134.131 flat angles C4'-P-C4' energy: -158.053 flat angles P-C4'-P energy: -94.384 tors. eta vs tors. theta energy: -218.925 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2263.299827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.299827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.682542 (E_RNA) where: Base-Base interactions energy: -1612.423 where: short stacking energy: -662.042 Base-Backbone interact. energy: -0.150 local terms energy: -655.109673 where: bonds (distance) C4'-P energy: -114.882 bonds (distance) P-C4' energy: -108.851 flat angles C4'-P-C4' energy: -156.807 flat angles P-C4'-P energy: -83.974 tors. eta vs tors. theta energy: -190.595 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2198.097587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.097587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.905654 (E_RNA) where: Base-Base interactions energy: -1540.417 where: short stacking energy: -630.144 Base-Backbone interact. energy: -2.366 local terms energy: -660.123067 where: bonds (distance) C4'-P energy: -118.984 bonds (distance) P-C4' energy: -132.778 flat angles C4'-P-C4' energy: -138.356 flat angles P-C4'-P energy: -86.682 tors. eta vs tors. theta energy: -183.323 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -2118.691511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.691511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.417472 (E_RNA) where: Base-Base interactions energy: -1519.119 where: short stacking energy: -621.212 Base-Backbone interact. energy: -1.384 local terms energy: -603.914271 where: bonds (distance) C4'-P energy: -97.210 bonds (distance) P-C4' energy: -108.441 flat angles C4'-P-C4' energy: -136.803 flat angles P-C4'-P energy: -73.767 tors. eta vs tors. theta energy: -187.694 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2873.111148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.111148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.464754 (E_RNA) where: Base-Base interactions energy: -2029.614 where: short stacking energy: -869.011 Base-Backbone interact. energy: -2.481 local terms energy: -847.370068 where: bonds (distance) C4'-P energy: -154.759 bonds (distance) P-C4' energy: -147.896 flat angles C4'-P-C4' energy: -171.026 flat angles P-C4'-P energy: -113.219 tors. eta vs tors. theta energy: -260.470 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2796.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.412163 (E_RNA) where: Base-Base interactions energy: -1985.758 where: short stacking energy: -868.257 Base-Backbone interact. energy: -0.215 local terms energy: -816.438714 where: bonds (distance) C4'-P energy: -128.818 bonds (distance) P-C4' energy: -147.474 flat angles C4'-P-C4' energy: -175.569 flat angles P-C4'-P energy: -105.921 tors. eta vs tors. theta energy: -258.657 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2732.617886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.617886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.072150 (E_RNA) where: Base-Base interactions energy: -1922.657 where: short stacking energy: -830.416 Base-Backbone interact. energy: -3.787 local terms energy: -808.628075 where: bonds (distance) C4'-P energy: -133.575 bonds (distance) P-C4' energy: -142.135 flat angles C4'-P-C4' energy: -165.960 flat angles P-C4'-P energy: -109.946 tors. eta vs tors. theta energy: -257.011 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2647.003617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.003617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.470516 (E_RNA) where: Base-Base interactions energy: -1869.804 where: short stacking energy: -815.411 Base-Backbone interact. energy: -0.383 local terms energy: -779.283576 where: bonds (distance) C4'-P energy: -126.053 bonds (distance) P-C4' energy: -134.147 flat angles C4'-P-C4' energy: -167.484 flat angles P-C4'-P energy: -103.377 tors. eta vs tors. theta energy: -248.222 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2594.168977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.168977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.887306 (E_RNA) where: Base-Base interactions energy: -1826.315 where: short stacking energy: -779.774 Base-Backbone interact. energy: -2.044 local terms energy: -768.528772 where: bonds (distance) C4'-P energy: -124.698 bonds (distance) P-C4' energy: -130.115 flat angles C4'-P-C4' energy: -174.164 flat angles P-C4'-P energy: -107.363 tors. eta vs tors. theta energy: -232.189 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2488.571071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.571071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.962032 (E_RNA) where: Base-Base interactions energy: -1767.474 where: short stacking energy: -721.500 Base-Backbone interact. energy: -1.241 local terms energy: -722.246588 where: bonds (distance) C4'-P energy: -120.527 bonds (distance) P-C4' energy: -140.937 flat angles C4'-P-C4' energy: -150.937 flat angles P-C4'-P energy: -91.381 tors. eta vs tors. theta energy: -218.466 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2430.804886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.804886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.785177 (E_RNA) where: Base-Base interactions energy: -1743.277 where: short stacking energy: -719.789 Base-Backbone interact. energy: -1.192 local terms energy: -692.316209 where: bonds (distance) C4'-P energy: -118.902 bonds (distance) P-C4' energy: -113.660 flat angles C4'-P-C4' energy: -155.488 flat angles P-C4'-P energy: -88.728 tors. eta vs tors. theta energy: -215.539 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2258.913396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.913396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.078999 (E_RNA) where: Base-Base interactions energy: -1589.130 where: short stacking energy: -662.641 Base-Backbone interact. energy: -1.699 local terms energy: -671.249928 where: bonds (distance) C4'-P energy: -128.129 bonds (distance) P-C4' energy: -118.446 flat angles C4'-P-C4' energy: -135.154 flat angles P-C4'-P energy: -75.965 tors. eta vs tors. theta energy: -213.556 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2208.302136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.302136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.302166 (E_RNA) where: Base-Base interactions energy: -1565.179 where: short stacking energy: -668.035 Base-Backbone interact. energy: 0.637 local terms energy: -652.760395 where: bonds (distance) C4'-P energy: -110.980 bonds (distance) P-C4' energy: -102.292 flat angles C4'-P-C4' energy: -146.921 flat angles P-C4'-P energy: -91.997 tors. eta vs tors. theta energy: -200.570 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -2079.939415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.939415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.584364 (E_RNA) where: Base-Base interactions energy: -1513.014 where: short stacking energy: -617.152 Base-Backbone interact. energy: 2.516 local terms energy: -583.086166 where: bonds (distance) C4'-P energy: -108.519 bonds (distance) P-C4' energy: -106.931 flat angles C4'-P-C4' energy: -129.241 flat angles P-C4'-P energy: -73.634 tors. eta vs tors. theta energy: -164.761 Dist. restrs. and SS energy: 13.645 (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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2857.952202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.952202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.423092 (E_RNA) where: Base-Base interactions energy: -2026.648 where: short stacking energy: -864.989 Base-Backbone interact. energy: 0.079 local terms energy: -837.854809 where: bonds (distance) C4'-P energy: -134.351 bonds (distance) P-C4' energy: -149.074 flat angles C4'-P-C4' energy: -181.846 flat angles P-C4'-P energy: -109.334 tors. eta vs tors. theta energy: -263.249 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2769.201964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.201964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.871915 (E_RNA) where: Base-Base interactions energy: -1956.811 where: short stacking energy: -844.022 Base-Backbone interact. energy: -1.628 local terms energy: -814.432528 where: bonds (distance) C4'-P energy: -128.648 bonds (distance) P-C4' energy: -134.730 flat angles C4'-P-C4' energy: -181.394 flat angles P-C4'-P energy: -118.768 tors. eta vs tors. theta energy: -250.892 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: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2747.427547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.427547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.792423 (E_RNA) where: Base-Base interactions energy: -1944.034 where: short stacking energy: -817.181 Base-Backbone interact. energy: -1.472 local terms energy: -807.286294 where: bonds (distance) C4'-P energy: -138.920 bonds (distance) P-C4' energy: -113.413 flat angles C4'-P-C4' energy: -178.676 flat angles P-C4'-P energy: -121.385 tors. eta vs tors. theta energy: -254.892 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2653.907432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.907432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.812403 (E_RNA) where: Base-Base interactions energy: -1904.866 where: short stacking energy: -787.988 Base-Backbone interact. energy: -0.919 local terms energy: -752.027048 where: bonds (distance) C4'-P energy: -113.794 bonds (distance) P-C4' energy: -137.637 flat angles C4'-P-C4' energy: -165.277 flat angles P-C4'-P energy: -108.826 tors. eta vs tors. theta energy: -226.492 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2608.923314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.923314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.482630 (E_RNA) where: Base-Base interactions energy: -1839.247 where: short stacking energy: -792.778 Base-Backbone interact. energy: -2.940 local terms energy: -770.295459 where: bonds (distance) C4'-P energy: -142.970 bonds (distance) P-C4' energy: -129.093 flat angles C4'-P-C4' energy: -153.679 flat angles P-C4'-P energy: -103.644 tors. eta vs tors. theta energy: -240.909 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2451.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.278360 (E_RNA) where: Base-Base interactions energy: -1744.064 where: short stacking energy: -735.401 Base-Backbone interact. energy: 0.935 local terms energy: -714.149320 where: bonds (distance) C4'-P energy: -131.311 bonds (distance) P-C4' energy: -105.194 flat angles C4'-P-C4' energy: -167.590 flat angles P-C4'-P energy: -97.093 tors. eta vs tors. theta energy: -212.962 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2442.656270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.760066 (E_RNA) where: Base-Base interactions energy: -1750.356 where: short stacking energy: -723.979 Base-Backbone interact. energy: 1.213 local terms energy: -697.616912 where: bonds (distance) C4'-P energy: -122.753 bonds (distance) P-C4' energy: -111.780 flat angles C4'-P-C4' energy: -168.614 flat angles P-C4'-P energy: -87.106 tors. eta vs tors. theta energy: -207.362 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2210.814203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.814203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.277969 (E_RNA) where: Base-Base interactions energy: -1586.841 where: short stacking energy: -634.818 Base-Backbone interact. energy: -1.511 local terms energy: -626.925841 where: bonds (distance) C4'-P energy: -125.767 bonds (distance) P-C4' energy: -98.757 flat angles C4'-P-C4' energy: -139.244 flat angles P-C4'-P energy: -85.044 tors. eta vs tors. theta energy: -178.114 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -2191.717178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.717178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.230393 (E_RNA) where: Base-Base interactions energy: -1532.138 where: short stacking energy: -619.619 Base-Backbone interact. energy: -3.188 local terms energy: -660.904489 where: bonds (distance) C4'-P energy: -114.959 bonds (distance) P-C4' energy: -115.706 flat angles C4'-P-C4' energy: -144.165 flat angles P-C4'-P energy: -88.446 tors. eta vs tors. theta energy: -197.629 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -2111.957017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.957017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.196472 (E_RNA) where: Base-Base interactions energy: -1525.847 where: short stacking energy: -617.959 Base-Backbone interact. energy: -1.712 local terms energy: -589.637765 where: bonds (distance) C4'-P energy: -112.824 bonds (distance) P-C4' energy: -94.541 flat angles C4'-P-C4' energy: -134.043 flat angles P-C4'-P energy: -72.343 tors. eta vs tors. theta energy: -175.887 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2909.570266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.570266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.192935 (E_RNA) where: Base-Base interactions energy: -2043.505 where: short stacking energy: -890.338 Base-Backbone interact. energy: -2.200 local terms energy: -869.487725 where: bonds (distance) C4'-P energy: -150.140 bonds (distance) P-C4' energy: -161.960 flat angles C4'-P-C4' energy: -168.876 flat angles P-C4'-P energy: -116.369 tors. eta vs tors. theta energy: -272.143 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2780.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.048363 (E_RNA) where: Base-Base interactions energy: -1975.983 where: short stacking energy: -845.333 Base-Backbone interact. energy: -2.023 local terms energy: -806.041870 where: bonds (distance) C4'-P energy: -134.926 bonds (distance) P-C4' energy: -151.986 flat angles C4'-P-C4' energy: -155.402 flat angles P-C4'-P energy: -110.996 tors. eta vs tors. theta energy: -252.731 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2727.728326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.728326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.916832 (E_RNA) where: Base-Base interactions energy: -1931.350 where: short stacking energy: -826.558 Base-Backbone interact. energy: -1.910 local terms energy: -799.656860 where: bonds (distance) C4'-P energy: -136.923 bonds (distance) P-C4' energy: -133.511 flat angles C4'-P-C4' energy: -164.727 flat angles P-C4'-P energy: -116.033 tors. eta vs tors. theta energy: -248.463 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: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2650.454688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.454688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.357272 (E_RNA) where: Base-Base interactions energy: -1866.259 where: short stacking energy: -797.460 Base-Backbone interact. energy: -2.410 local terms energy: -785.688862 where: bonds (distance) C4'-P energy: -144.443 bonds (distance) P-C4' energy: -127.919 flat angles C4'-P-C4' energy: -165.608 flat angles P-C4'-P energy: -102.225 tors. eta vs tors. theta energy: -245.493 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2587.897855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.897855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.582226 (E_RNA) where: Base-Base interactions energy: -1821.043 where: short stacking energy: -745.214 Base-Backbone interact. energy: -1.436 local terms energy: -767.103585 where: bonds (distance) C4'-P energy: -130.031 bonds (distance) P-C4' energy: -134.497 flat angles C4'-P-C4' energy: -164.322 flat angles P-C4'-P energy: -104.333 tors. eta vs tors. theta energy: -233.920 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2488.139842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.139842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.633353 (E_RNA) where: Base-Base interactions energy: -1750.165 where: short stacking energy: -735.716 Base-Backbone interact. energy: -1.172 local terms energy: -742.296799 where: bonds (distance) C4'-P energy: -126.441 bonds (distance) P-C4' energy: -122.582 flat angles C4'-P-C4' energy: -156.043 flat angles P-C4'-P energy: -111.758 tors. eta vs tors. theta energy: -225.473 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2379.335823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.335823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.247273 (E_RNA) where: Base-Base interactions energy: -1693.503 where: short stacking energy: -712.808 Base-Backbone interact. energy: -1.647 local terms energy: -687.097286 where: bonds (distance) C4'-P energy: -102.450 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -150.344 flat angles P-C4'-P energy: -105.076 tors. eta vs tors. theta energy: -201.661 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2235.987132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.987132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.686947 (E_RNA) where: Base-Base interactions energy: -1592.749 where: short stacking energy: -641.092 Base-Backbone interact. energy: -2.409 local terms energy: -643.528946 where: bonds (distance) C4'-P energy: -103.503 bonds (distance) P-C4' energy: -125.401 flat angles C4'-P-C4' energy: -144.284 flat angles P-C4'-P energy: -92.396 tors. eta vs tors. theta energy: -177.946 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -2187.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.208945 (E_RNA) where: Base-Base interactions energy: -1552.771 where: short stacking energy: -625.450 Base-Backbone interact. energy: -2.158 local terms energy: -636.279464 where: bonds (distance) C4'-P energy: -118.430 bonds (distance) P-C4' energy: -130.307 flat angles C4'-P-C4' energy: -136.607 flat angles P-C4'-P energy: -77.772 tors. eta vs tors. theta energy: -173.164 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -2100.864675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.864675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.350982 (E_RNA) where: Base-Base interactions energy: -1476.266 where: short stacking energy: -594.937 Base-Backbone interact. energy: -3.012 local terms energy: -628.072838 where: bonds (distance) C4'-P energy: -112.516 bonds (distance) P-C4' energy: -104.437 flat angles C4'-P-C4' energy: -146.625 flat angles P-C4'-P energy: -80.820 tors. eta vs tors. theta energy: -183.674 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2877.225142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.225142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.777974 (E_RNA) where: Base-Base interactions energy: -2019.792 where: short stacking energy: -886.278 Base-Backbone interact. energy: 0.404 local terms energy: -864.390363 where: bonds (distance) C4'-P energy: -153.938 bonds (distance) P-C4' energy: -139.623 flat angles C4'-P-C4' energy: -179.300 flat angles P-C4'-P energy: -122.113 tors. eta vs tors. theta energy: -269.416 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2789.356048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.356048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.932040 (E_RNA) where: Base-Base interactions energy: -1961.186 where: short stacking energy: -848.222 Base-Backbone interact. energy: -0.956 local terms energy: -833.789254 where: bonds (distance) C4'-P energy: -132.834 bonds (distance) P-C4' energy: -153.063 flat angles C4'-P-C4' energy: -170.411 flat angles P-C4'-P energy: -120.299 tors. eta vs tors. theta energy: -257.182 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2758.953261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.953261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.675506 (E_RNA) where: Base-Base interactions energy: -1944.209 where: short stacking energy: -824.206 Base-Backbone interact. energy: 3.778 local terms energy: -821.243672 where: bonds (distance) C4'-P energy: -152.808 bonds (distance) P-C4' energy: -138.162 flat angles C4'-P-C4' energy: -178.488 flat angles P-C4'-P energy: -109.107 tors. eta vs tors. theta energy: -242.679 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2687.926152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.926152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.623241 (E_RNA) where: Base-Base interactions energy: -1892.574 where: short stacking energy: -808.701 Base-Backbone interact. energy: -2.097 local terms energy: -797.952116 where: bonds (distance) C4'-P energy: -129.799 bonds (distance) P-C4' energy: -146.522 flat angles C4'-P-C4' energy: -169.711 flat angles P-C4'-P energy: -110.950 tors. eta vs tors. theta energy: -240.970 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2599.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.387574 (E_RNA) where: Base-Base interactions energy: -1819.310 where: short stacking energy: -776.039 Base-Backbone interact. energy: -1.771 local terms energy: -782.305744 where: bonds (distance) C4'-P energy: -138.161 bonds (distance) P-C4' energy: -134.363 flat angles C4'-P-C4' energy: -160.593 flat angles P-C4'-P energy: -109.133 tors. eta vs tors. theta energy: -240.056 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2565.892017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.892017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.694181 (E_RNA) where: Base-Base interactions energy: -1815.923 where: short stacking energy: -774.183 Base-Backbone interact. energy: -3.224 local terms energy: -750.546760 where: bonds (distance) C4'-P energy: -121.817 bonds (distance) P-C4' energy: -126.559 flat angles C4'-P-C4' energy: -160.157 flat angles P-C4'-P energy: -99.336 tors. eta vs tors. theta energy: -242.677 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2424.208257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.208257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.638836 (E_RNA) where: Base-Base interactions energy: -1721.999 where: short stacking energy: -727.665 Base-Backbone interact. energy: -1.718 local terms energy: -706.921918 where: bonds (distance) C4'-P energy: -115.001 bonds (distance) P-C4' energy: -129.245 flat angles C4'-P-C4' energy: -153.081 flat angles P-C4'-P energy: -89.317 tors. eta vs tors. theta energy: -220.278 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2267.948783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.948783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.272274 (E_RNA) where: Base-Base interactions energy: -1602.006 where: short stacking energy: -652.475 Base-Backbone interact. energy: -4.382 local terms energy: -665.885115 where: bonds (distance) C4'-P energy: -116.201 bonds (distance) P-C4' energy: -129.096 flat angles C4'-P-C4' energy: -143.872 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -192.427 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2156.042129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.042129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.138164 (E_RNA) where: Base-Base interactions energy: -1540.990 where: short stacking energy: -631.860 Base-Backbone interact. energy: 0.031 local terms energy: -620.179158 where: bonds (distance) C4'-P energy: -110.074 bonds (distance) P-C4' energy: -121.155 flat angles C4'-P-C4' energy: -139.119 flat angles P-C4'-P energy: -75.807 tors. eta vs tors. theta energy: -174.024 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -2116.628051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.628051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.869387 (E_RNA) where: Base-Base interactions energy: -1535.153 where: short stacking energy: -640.630 Base-Backbone interact. energy: -1.922 local terms energy: -586.795278 where: bonds (distance) C4'-P energy: -121.287 bonds (distance) P-C4' energy: -84.095 flat angles C4'-P-C4' energy: -127.768 flat angles P-C4'-P energy: -76.204 tors. eta vs tors. theta energy: -177.440 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2870.366881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.366881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.264169 (E_RNA) where: Base-Base interactions energy: -2047.833 where: short stacking energy: -876.567 Base-Backbone interact. energy: -1.707 local terms energy: -826.724832 where: bonds (distance) C4'-P energy: -131.421 bonds (distance) P-C4' energy: -155.100 flat angles C4'-P-C4' energy: -181.523 flat angles P-C4'-P energy: -98.801 tors. eta vs tors. theta energy: -259.880 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2773.690972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.690972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.555951 (E_RNA) where: Base-Base interactions energy: -1948.490 where: short stacking energy: -816.126 Base-Backbone interact. energy: -1.554 local terms energy: -829.512049 where: bonds (distance) C4'-P energy: -146.895 bonds (distance) P-C4' energy: -151.123 flat angles C4'-P-C4' energy: -172.137 flat angles P-C4'-P energy: -109.460 tors. eta vs tors. theta energy: -249.897 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2745.890055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.890055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.082141 (E_RNA) where: Base-Base interactions energy: -1980.339 where: short stacking energy: -822.603 Base-Backbone interact. energy: -1.111 local terms energy: -767.631701 where: bonds (distance) C4'-P energy: -137.207 bonds (distance) P-C4' energy: -131.588 flat angles C4'-P-C4' energy: -162.310 flat angles P-C4'-P energy: -97.795 tors. eta vs tors. theta energy: -238.732 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2658.420232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.705151 (E_RNA) where: Base-Base interactions energy: -1879.224 where: short stacking energy: -802.332 Base-Backbone interact. energy: -1.715 local terms energy: -783.766518 where: bonds (distance) C4'-P energy: -143.833 bonds (distance) P-C4' energy: -118.989 flat angles C4'-P-C4' energy: -161.009 flat angles P-C4'-P energy: -120.720 tors. eta vs tors. theta energy: -239.216 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2578.941337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.976697 (E_RNA) where: Base-Base interactions energy: -1812.269 where: short stacking energy: -753.592 Base-Backbone interact. energy: 0.542 local terms energy: -771.250277 where: bonds (distance) C4'-P energy: -126.365 bonds (distance) P-C4' energy: -149.227 flat angles C4'-P-C4' energy: -152.405 flat angles P-C4'-P energy: -102.443 tors. eta vs tors. theta energy: -240.810 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2438.437220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.437220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.744113 (E_RNA) where: Base-Base interactions energy: -1717.233 where: short stacking energy: -728.247 Base-Backbone interact. energy: 1.645 local terms energy: -726.155708 where: bonds (distance) C4'-P energy: -126.812 bonds (distance) P-C4' energy: -125.964 flat angles C4'-P-C4' energy: -160.075 flat angles P-C4'-P energy: -95.230 tors. eta vs tors. theta energy: -218.075 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: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2379.869002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.869002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.545405 (E_RNA) where: Base-Base interactions energy: -1678.556 where: short stacking energy: -689.169 Base-Backbone interact. energy: -2.444 local terms energy: -703.545816 where: bonds (distance) C4'-P energy: -114.153 bonds (distance) P-C4' energy: -116.608 flat angles C4'-P-C4' energy: -172.286 flat angles P-C4'-P energy: -100.440 tors. eta vs tors. theta energy: -200.059 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2307.090066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.090066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.731921 (E_RNA) where: Base-Base interactions energy: -1639.729 where: short stacking energy: -687.158 Base-Backbone interact. energy: -0.555 local terms energy: -670.447269 where: bonds (distance) C4'-P energy: -102.668 bonds (distance) P-C4' energy: -110.003 flat angles C4'-P-C4' energy: -149.006 flat angles P-C4'-P energy: -100.843 tors. eta vs tors. theta energy: -207.929 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2168.725821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.725821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.387294 (E_RNA) where: Base-Base interactions energy: -1552.044 where: short stacking energy: -654.735 Base-Backbone interact. energy: 6.340 local terms energy: -633.683352 where: bonds (distance) C4'-P energy: -120.062 bonds (distance) P-C4' energy: -115.441 flat angles C4'-P-C4' energy: -129.768 flat angles P-C4'-P energy: -74.198 tors. eta vs tors. theta energy: -194.214 Dist. restrs. and SS energy: 10.661 (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: 240 Temperature: 1.350000 Total energy: -2079.252230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.252230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.758668 (E_RNA) where: Base-Base interactions energy: -1490.573 where: short stacking energy: -633.105 Base-Backbone interact. energy: -4.757 local terms energy: -601.428583 where: bonds (distance) C4'-P energy: -114.273 bonds (distance) P-C4' energy: -119.867 flat angles C4'-P-C4' energy: -116.741 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -177.151 Dist. restrs. and SS energy: 17.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2886.679009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.679009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.260589 (E_RNA) where: Base-Base interactions energy: -2027.226 where: short stacking energy: -881.020 Base-Backbone interact. energy: -3.052 local terms energy: -861.982175 where: bonds (distance) C4'-P energy: -146.678 bonds (distance) P-C4' energy: -151.141 flat angles C4'-P-C4' energy: -178.988 flat angles P-C4'-P energy: -118.299 tors. eta vs tors. theta energy: -266.876 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2811.813657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.813657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.481109 (E_RNA) where: Base-Base interactions energy: -1999.184 where: short stacking energy: -860.819 Base-Backbone interact. energy: -2.900 local terms energy: -816.396827 where: bonds (distance) C4'-P energy: -138.480 bonds (distance) P-C4' energy: -127.019 flat angles C4'-P-C4' energy: -176.353 flat angles P-C4'-P energy: -109.642 tors. eta vs tors. theta energy: -264.903 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2734.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.053550 (E_RNA) where: Base-Base interactions energy: -1935.644 where: short stacking energy: -815.366 Base-Backbone interact. energy: -1.679 local terms energy: -801.729629 where: bonds (distance) C4'-P energy: -125.688 bonds (distance) P-C4' energy: -144.033 flat angles C4'-P-C4' energy: -179.245 flat angles P-C4'-P energy: -108.619 tors. eta vs tors. theta energy: -244.145 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2676.454908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.454908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.148128 (E_RNA) where: Base-Base interactions energy: -1884.917 where: short stacking energy: -812.564 Base-Backbone interact. energy: -1.230 local terms energy: -795.001052 where: bonds (distance) C4'-P energy: -133.306 bonds (distance) P-C4' energy: -134.448 flat angles C4'-P-C4' energy: -166.492 flat angles P-C4'-P energy: -110.798 tors. eta vs tors. theta energy: -249.957 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2579.895166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.660491 (E_RNA) where: Base-Base interactions energy: -1827.492 where: short stacking energy: -773.373 Base-Backbone interact. energy: -1.654 local terms energy: -755.515008 where: bonds (distance) C4'-P energy: -106.369 bonds (distance) P-C4' energy: -142.206 flat angles C4'-P-C4' energy: -161.102 flat angles P-C4'-P energy: -112.718 tors. eta vs tors. theta energy: -233.120 Dist. restrs. and SS energy: 4.765 (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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2496.061507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.061507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.644018 (E_RNA) where: Base-Base interactions energy: -1763.204 where: short stacking energy: -729.954 Base-Backbone interact. energy: -1.298 local terms energy: -737.142398 where: bonds (distance) C4'-P energy: -123.570 bonds (distance) P-C4' energy: -137.733 flat angles C4'-P-C4' energy: -156.505 flat angles P-C4'-P energy: -102.386 tors. eta vs tors. theta energy: -216.949 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2400.941042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.941042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.400971 (E_RNA) where: Base-Base interactions energy: -1715.559 where: short stacking energy: -722.773 Base-Backbone interact. energy: 0.981 local terms energy: -688.822761 where: bonds (distance) C4'-P energy: -102.172 bonds (distance) P-C4' energy: -122.641 flat angles C4'-P-C4' energy: -150.014 flat angles P-C4'-P energy: -97.554 tors. eta vs tors. theta energy: -216.441 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2290.614031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.614031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.162210 (E_RNA) where: Base-Base interactions energy: -1609.489 where: short stacking energy: -684.639 Base-Backbone interact. energy: -2.216 local terms energy: -687.457274 where: bonds (distance) C4'-P energy: -123.995 bonds (distance) P-C4' energy: -121.393 flat angles C4'-P-C4' energy: -147.531 flat angles P-C4'-P energy: -95.082 tors. eta vs tors. theta energy: -199.455 Dist. restrs. and SS energy: 8.548 (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: 241 Temperature: 1.300000 Total energy: -2125.996753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.996753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.647101 (E_RNA) where: Base-Base interactions energy: -1491.292 where: short stacking energy: -599.111 Base-Backbone interact. energy: 2.719 local terms energy: -641.074008 where: bonds (distance) C4'-P energy: -120.917 bonds (distance) P-C4' energy: -117.264 flat angles C4'-P-C4' energy: -142.734 flat angles P-C4'-P energy: -85.907 tors. eta vs tors. theta energy: -174.252 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -2073.925531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.925531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.075825 (E_RNA) where: Base-Base interactions energy: -1496.584 where: short stacking energy: -615.201 Base-Backbone interact. energy: -0.938 local terms energy: -586.553065 where: bonds (distance) C4'-P energy: -115.013 bonds (distance) P-C4' energy: -100.382 flat angles C4'-P-C4' energy: -134.983 flat angles P-C4'-P energy: -69.304 tors. eta vs tors. theta energy: -166.871 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2861.789984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.789984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.853202 (E_RNA) where: Base-Base interactions energy: -2019.380 where: short stacking energy: -885.504 Base-Backbone interact. energy: 1.964 local terms energy: -851.437139 where: bonds (distance) C4'-P energy: -147.593 bonds (distance) P-C4' energy: -147.823 flat angles C4'-P-C4' energy: -178.936 flat angles P-C4'-P energy: -115.878 tors. eta vs tors. theta energy: -261.207 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2840.767745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.767745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.239536 (E_RNA) where: Base-Base interactions energy: -2014.435 where: short stacking energy: -871.855 Base-Backbone interact. energy: -0.221 local terms energy: -831.583691 where: bonds (distance) C4'-P energy: -141.524 bonds (distance) P-C4' energy: -142.400 flat angles C4'-P-C4' energy: -152.775 flat angles P-C4'-P energy: -124.973 tors. eta vs tors. theta energy: -269.911 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2743.137719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.137719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.143755 (E_RNA) where: Base-Base interactions energy: -1952.376 where: short stacking energy: -840.755 Base-Backbone interact. energy: -2.749 local terms energy: -794.018682 where: bonds (distance) C4'-P energy: -131.019 bonds (distance) P-C4' energy: -137.148 flat angles C4'-P-C4' energy: -169.317 flat angles P-C4'-P energy: -106.377 tors. eta vs tors. theta energy: -250.158 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: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2659.190085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.190085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.203557 (E_RNA) where: Base-Base interactions energy: -1867.262 where: short stacking energy: -810.351 Base-Backbone interact. energy: -1.365 local terms energy: -795.576500 where: bonds (distance) C4'-P energy: -137.313 bonds (distance) P-C4' energy: -135.351 flat angles C4'-P-C4' energy: -168.261 flat angles P-C4'-P energy: -107.142 tors. eta vs tors. theta energy: -247.510 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2559.824270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.824270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.087050 (E_RNA) where: Base-Base interactions energy: -1815.964 where: short stacking energy: -760.709 Base-Backbone interact. energy: -2.360 local terms energy: -743.763519 where: bonds (distance) C4'-P energy: -132.964 bonds (distance) P-C4' energy: -123.428 flat angles C4'-P-C4' energy: -161.392 flat angles P-C4'-P energy: -99.108 tors. eta vs tors. theta energy: -226.871 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2470.790442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.790442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.599278 (E_RNA) where: Base-Base interactions energy: -1729.317 where: short stacking energy: -747.795 Base-Backbone interact. energy: -1.737 local terms energy: -742.544763 where: bonds (distance) C4'-P energy: -115.949 bonds (distance) P-C4' energy: -139.217 flat angles C4'-P-C4' energy: -152.626 flat angles P-C4'-P energy: -113.152 tors. eta vs tors. theta energy: -221.600 Dist. restrs. and SS energy: 2.809 (S_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: 242 Temperature: 1.200000 Total energy: -2394.901045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.901045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.158144 (E_RNA) where: Base-Base interactions energy: -1693.772 where: short stacking energy: -711.579 Base-Backbone interact. energy: 1.145 local terms energy: -705.530927 where: bonds (distance) C4'-P energy: -127.532 bonds (distance) P-C4' energy: -128.354 flat angles C4'-P-C4' energy: -149.759 flat angles P-C4'-P energy: -100.150 tors. eta vs tors. theta energy: -199.736 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2356.532789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.532789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.460739 (E_RNA) where: Base-Base interactions energy: -1686.981 where: short stacking energy: -709.697 Base-Backbone interact. energy: 1.178 local terms energy: -673.657325 where: bonds (distance) C4'-P energy: -113.042 bonds (distance) P-C4' energy: -125.533 flat angles C4'-P-C4' energy: -145.626 flat angles P-C4'-P energy: -85.127 tors. eta vs tors. theta energy: -204.329 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -2252.596562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.596562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.614046 (E_RNA) where: Base-Base interactions energy: -1621.645 where: short stacking energy: -651.916 Base-Backbone interact. energy: -3.115 local terms energy: -631.854021 where: bonds (distance) C4'-P energy: -109.346 bonds (distance) P-C4' energy: -133.290 flat angles C4'-P-C4' energy: -120.376 flat angles P-C4'-P energy: -82.455 tors. eta vs tors. theta energy: -186.387 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -2122.806670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.806670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.287879 (E_RNA) where: Base-Base interactions energy: -1524.568 where: short stacking energy: -615.172 Base-Backbone interact. energy: 0.289 local terms energy: -603.008340 where: bonds (distance) C4'-P energy: -105.596 bonds (distance) P-C4' energy: -107.893 flat angles C4'-P-C4' energy: -121.721 flat angles P-C4'-P energy: -86.562 tors. eta vs tors. theta energy: -181.237 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2852.072967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.072967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.822878 (E_RNA) where: Base-Base interactions energy: -2007.446 where: short stacking energy: -870.061 Base-Backbone interact. energy: -1.781 local terms energy: -849.596127 where: bonds (distance) C4'-P energy: -150.819 bonds (distance) P-C4' energy: -154.595 flat angles C4'-P-C4' energy: -167.634 flat angles P-C4'-P energy: -122.803 tors. eta vs tors. theta energy: -253.745 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2822.152206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.152206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.736383 (E_RNA) where: Base-Base interactions energy: -1988.291 where: short stacking energy: -889.468 Base-Backbone interact. energy: -0.853 local terms energy: -838.592285 where: bonds (distance) C4'-P energy: -135.452 bonds (distance) P-C4' energy: -154.089 flat angles C4'-P-C4' energy: -172.680 flat angles P-C4'-P energy: -116.767 tors. eta vs tors. theta energy: -259.603 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2763.539275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.539275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.581453 (E_RNA) where: Base-Base interactions energy: -1946.478 where: short stacking energy: -842.611 Base-Backbone interact. energy: -0.902 local terms energy: -819.201384 where: bonds (distance) C4'-P energy: -151.872 bonds (distance) P-C4' energy: -134.397 flat angles C4'-P-C4' energy: -171.354 flat angles P-C4'-P energy: -108.484 tors. eta vs tors. theta energy: -253.095 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2666.919616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.919616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.976415 (E_RNA) where: Base-Base interactions energy: -1899.727 where: short stacking energy: -821.869 Base-Backbone interact. energy: -2.704 local terms energy: -769.545593 where: bonds (distance) C4'-P energy: -136.710 bonds (distance) P-C4' energy: -140.945 flat angles C4'-P-C4' energy: -155.877 flat angles P-C4'-P energy: -92.321 tors. eta vs tors. theta energy: -243.692 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2594.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.713751 (E_RNA) where: Base-Base interactions energy: -1846.428 where: short stacking energy: -773.254 Base-Backbone interact. energy: -2.011 local terms energy: -748.274496 where: bonds (distance) C4'-P energy: -123.808 bonds (distance) P-C4' energy: -147.877 flat angles C4'-P-C4' energy: -150.029 flat angles P-C4'-P energy: -106.673 tors. eta vs tors. theta energy: -219.887 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2458.724123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.724123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.725754 (E_RNA) where: Base-Base interactions energy: -1739.028 where: short stacking energy: -723.919 Base-Backbone interact. energy: -1.647 local terms energy: -722.050641 where: bonds (distance) C4'-P energy: -130.000 bonds (distance) P-C4' energy: -111.957 flat angles C4'-P-C4' energy: -161.675 flat angles P-C4'-P energy: -101.035 tors. eta vs tors. theta energy: -217.385 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2423.835657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.835657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.937560 (E_RNA) where: Base-Base interactions energy: -1670.553 where: short stacking energy: -716.030 Base-Backbone interact. energy: -0.310 local terms energy: -757.074206 where: bonds (distance) C4'-P energy: -126.790 bonds (distance) P-C4' energy: -139.206 flat angles C4'-P-C4' energy: -157.988 flat angles P-C4'-P energy: -114.896 tors. eta vs tors. theta energy: -218.195 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2217.521724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.521724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.014569 (E_RNA) where: Base-Base interactions energy: -1603.848 where: short stacking energy: -666.128 Base-Backbone interact. energy: -1.375 local terms energy: -617.791571 where: bonds (distance) C4'-P energy: -103.290 bonds (distance) P-C4' energy: -114.276 flat angles C4'-P-C4' energy: -127.304 flat angles P-C4'-P energy: -90.265 tors. eta vs tors. theta energy: -182.657 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -2253.656444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.656444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.045450 (E_RNA) where: Base-Base interactions energy: -1635.629 where: short stacking energy: -683.071 Base-Backbone interact. energy: -1.136 local terms energy: -620.280130 where: bonds (distance) C4'-P energy: -116.044 bonds (distance) P-C4' energy: -107.379 flat angles C4'-P-C4' energy: -136.812 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -207.175 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -2055.370775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.370775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.080761 (E_RNA) where: Base-Base interactions energy: -1457.290 where: short stacking energy: -596.135 Base-Backbone interact. energy: -1.144 local terms energy: -610.646631 where: bonds (distance) C4'-P energy: -121.850 bonds (distance) P-C4' energy: -118.427 flat angles C4'-P-C4' energy: -127.858 flat angles P-C4'-P energy: -78.760 tors. eta vs tors. theta energy: -163.752 Dist. restrs. and SS energy: 13.710 (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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2866.325573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.325573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.542678 (E_RNA) where: Base-Base interactions energy: -1999.201 where: short stacking energy: -875.394 Base-Backbone interact. energy: -2.393 local terms energy: -869.948013 where: bonds (distance) C4'-P energy: -154.695 bonds (distance) P-C4' energy: -145.690 flat angles C4'-P-C4' energy: -182.064 flat angles P-C4'-P energy: -128.997 tors. eta vs tors. theta energy: -258.502 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2776.268725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.268725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.754271 (E_RNA) where: Base-Base interactions energy: -1929.635 where: short stacking energy: -829.213 Base-Backbone interact. energy: 4.014 local terms energy: -855.133513 where: bonds (distance) C4'-P energy: -137.771 bonds (distance) P-C4' energy: -161.908 flat angles C4'-P-C4' energy: -180.837 flat angles P-C4'-P energy: -132.399 tors. eta vs tors. theta energy: -242.218 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2741.272371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.272371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.174469 (E_RNA) where: Base-Base interactions energy: -1924.028 where: short stacking energy: -833.541 Base-Backbone interact. energy: 0.756 local terms energy: -820.902206 where: bonds (distance) C4'-P energy: -138.296 bonds (distance) P-C4' energy: -139.428 flat angles C4'-P-C4' energy: -171.326 flat angles P-C4'-P energy: -117.865 tors. eta vs tors. theta energy: -253.987 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2697.340165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.340165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.586314 (E_RNA) where: Base-Base interactions energy: -1899.244 where: short stacking energy: -815.337 Base-Backbone interact. energy: -3.776 local terms energy: -797.566321 where: bonds (distance) C4'-P energy: -130.381 bonds (distance) P-C4' energy: -138.041 flat angles C4'-P-C4' energy: -167.952 flat angles P-C4'-P energy: -110.339 tors. eta vs tors. theta energy: -250.853 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2612.260213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.260213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.367087 (E_RNA) where: Base-Base interactions energy: -1827.451 where: short stacking energy: -785.735 Base-Backbone interact. energy: -0.649 local terms energy: -787.266160 where: bonds (distance) C4'-P energy: -127.389 bonds (distance) P-C4' energy: -143.695 flat angles C4'-P-C4' energy: -169.175 flat angles P-C4'-P energy: -112.014 tors. eta vs tors. theta energy: -234.994 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2462.848710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.848710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.953770 (E_RNA) where: Base-Base interactions energy: -1761.548 where: short stacking energy: -753.219 Base-Backbone interact. energy: -2.318 local terms energy: -702.088393 where: bonds (distance) C4'-P energy: -102.784 bonds (distance) P-C4' energy: -124.624 flat angles C4'-P-C4' energy: -155.102 flat angles P-C4'-P energy: -91.898 tors. eta vs tors. theta energy: -227.680 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2384.847259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.847259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.654179 (E_RNA) where: Base-Base interactions energy: -1704.718 where: short stacking energy: -721.161 Base-Backbone interact. energy: 2.044 local terms energy: -684.980864 where: bonds (distance) C4'-P energy: -117.621 bonds (distance) P-C4' energy: -107.829 flat angles C4'-P-C4' energy: -147.625 flat angles P-C4'-P energy: -101.153 tors. eta vs tors. theta energy: -210.753 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2188.824113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.824113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.107987 (E_RNA) where: Base-Base interactions energy: -1537.135 where: short stacking energy: -642.810 Base-Backbone interact. energy: -0.901 local terms energy: -654.072098 where: bonds (distance) C4'-P energy: -105.967 bonds (distance) P-C4' energy: -142.467 flat angles C4'-P-C4' energy: -136.848 flat angles P-C4'-P energy: -82.283 tors. eta vs tors. theta energy: -186.507 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -2332.599251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.599251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.480510 (E_RNA) where: Base-Base interactions energy: -1689.442 where: short stacking energy: -726.663 Base-Backbone interact. energy: 2.570 local terms energy: -650.608444 where: bonds (distance) C4'-P energy: -97.971 bonds (distance) P-C4' energy: -110.900 flat angles C4'-P-C4' energy: -143.601 flat angles P-C4'-P energy: -80.433 tors. eta vs tors. theta energy: -217.704 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -2094.901483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.901483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.756531 (E_RNA) where: Base-Base interactions energy: -1459.559 where: short stacking energy: -600.344 Base-Backbone interact. energy: -1.125 local terms energy: -638.071940 where: bonds (distance) C4'-P energy: -115.075 bonds (distance) P-C4' energy: -126.934 flat angles C4'-P-C4' energy: -132.610 flat angles P-C4'-P energy: -81.643 tors. eta vs tors. theta energy: -181.811 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2863.046052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.046052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.112991 (E_RNA) where: Base-Base interactions energy: -2026.446 where: short stacking energy: -867.993 Base-Backbone interact. energy: -4.743 local terms energy: -836.924184 where: bonds (distance) C4'-P energy: -146.275 bonds (distance) P-C4' energy: -136.847 flat angles C4'-P-C4' energy: -179.081 flat angles P-C4'-P energy: -114.065 tors. eta vs tors. theta energy: -260.656 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2814.976390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.976390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.419824 (E_RNA) where: Base-Base interactions energy: -1977.938 where: short stacking energy: -851.613 Base-Backbone interact. energy: -3.537 local terms energy: -839.944837 where: bonds (distance) C4'-P energy: -145.636 bonds (distance) P-C4' energy: -151.029 flat angles C4'-P-C4' energy: -172.588 flat angles P-C4'-P energy: -116.266 tors. eta vs tors. theta energy: -254.425 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2725.115389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.115389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.425983 (E_RNA) where: Base-Base interactions energy: -1938.443 where: short stacking energy: -838.443 Base-Backbone interact. energy: -3.353 local terms energy: -786.630241 where: bonds (distance) C4'-P energy: -125.649 bonds (distance) P-C4' energy: -132.986 flat angles C4'-P-C4' energy: -165.287 flat angles P-C4'-P energy: -113.731 tors. eta vs tors. theta energy: -248.978 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2666.945772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.945772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.079764 (E_RNA) where: Base-Base interactions energy: -1874.441 where: short stacking energy: -807.014 Base-Backbone interact. energy: -0.871 local terms energy: -796.767552 where: bonds (distance) C4'-P energy: -146.251 bonds (distance) P-C4' energy: -123.589 flat angles C4'-P-C4' energy: -172.118 flat angles P-C4'-P energy: -112.850 tors. eta vs tors. theta energy: -241.959 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2638.496767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.496767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.822625 (E_RNA) where: Base-Base interactions energy: -1863.187 where: short stacking energy: -782.490 Base-Backbone interact. energy: -2.990 local terms energy: -774.645674 where: bonds (distance) C4'-P energy: -115.360 bonds (distance) P-C4' energy: -140.239 flat angles C4'-P-C4' energy: -152.262 flat angles P-C4'-P energy: -112.484 tors. eta vs tors. theta energy: -254.301 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2481.778553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.778553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.168754 (E_RNA) where: Base-Base interactions energy: -1772.310 where: short stacking energy: -759.221 Base-Backbone interact. energy: -1.268 local terms energy: -712.590698 where: bonds (distance) C4'-P energy: -106.987 bonds (distance) P-C4' energy: -119.954 flat angles C4'-P-C4' energy: -160.121 flat angles P-C4'-P energy: -99.940 tors. eta vs tors. theta energy: -225.588 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2393.966257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.892231 (E_RNA) where: Base-Base interactions energy: -1697.341 where: short stacking energy: -714.294 Base-Backbone interact. energy: -0.717 local terms energy: -700.834767 where: bonds (distance) C4'-P energy: -115.805 bonds (distance) P-C4' energy: -136.012 flat angles C4'-P-C4' energy: -147.349 flat angles P-C4'-P energy: -80.275 tors. eta vs tors. theta energy: -221.394 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2294.438152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.438152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.674186 (E_RNA) where: Base-Base interactions energy: -1635.920 where: short stacking energy: -665.167 Base-Backbone interact. energy: -1.932 local terms energy: -662.822019 where: bonds (distance) C4'-P energy: -109.766 bonds (distance) P-C4' energy: -123.781 flat angles C4'-P-C4' energy: -143.697 flat angles P-C4'-P energy: -97.033 tors. eta vs tors. theta energy: -188.544 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2162.481491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.481491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.536004 (E_RNA) where: Base-Base interactions energy: -1548.402 where: short stacking energy: -624.130 Base-Backbone interact. energy: -0.047 local terms energy: -622.087598 where: bonds (distance) C4'-P energy: -110.092 bonds (distance) P-C4' energy: -123.867 flat angles C4'-P-C4' energy: -126.305 flat angles P-C4'-P energy: -81.685 tors. eta vs tors. theta energy: -180.138 Dist. restrs. and SS energy: 8.055 (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: 245 Temperature: 1.350000 Total energy: -2137.531883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.531883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.016868 (E_RNA) where: Base-Base interactions energy: -1519.012 where: short stacking energy: -649.893 Base-Backbone interact. energy: 1.172 local terms energy: -628.177088 where: bonds (distance) C4'-P energy: -113.672 bonds (distance) P-C4' energy: -104.926 flat angles C4'-P-C4' energy: -137.102 flat angles P-C4'-P energy: -87.633 tors. eta vs tors. theta energy: -184.844 Dist. restrs. and SS energy: 8.485 (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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2848.688511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.688511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.277390 (E_RNA) where: Base-Base interactions energy: -2011.526 where: short stacking energy: -871.435 Base-Backbone interact. energy: -0.692 local terms energy: -843.059448 where: bonds (distance) C4'-P energy: -140.082 bonds (distance) P-C4' energy: -152.917 flat angles C4'-P-C4' energy: -167.255 flat angles P-C4'-P energy: -117.366 tors. eta vs tors. theta energy: -265.440 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2803.223943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.223943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.372068 (E_RNA) where: Base-Base interactions energy: -1996.651 where: short stacking energy: -867.632 Base-Backbone interact. energy: -2.970 local terms energy: -809.751405 where: bonds (distance) C4'-P energy: -135.308 bonds (distance) P-C4' energy: -134.438 flat angles C4'-P-C4' energy: -176.223 flat angles P-C4'-P energy: -111.285 tors. eta vs tors. theta energy: -252.497 Dist. restrs. and SS energy: 6.148 (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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2716.199085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.199085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.890427 (E_RNA) where: Base-Base interactions energy: -1907.602 where: short stacking energy: -826.851 Base-Backbone interact. energy: -2.630 local terms energy: -809.658621 where: bonds (distance) C4'-P energy: -135.220 bonds (distance) P-C4' energy: -144.283 flat angles C4'-P-C4' energy: -167.146 flat angles P-C4'-P energy: -114.326 tors. eta vs tors. theta energy: -248.685 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2688.638391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.638391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.698797 (E_RNA) where: Base-Base interactions energy: -1919.561 where: short stacking energy: -836.244 Base-Backbone interact. energy: -0.896 local terms energy: -772.241626 where: bonds (distance) C4'-P energy: -120.332 bonds (distance) P-C4' energy: -131.040 flat angles C4'-P-C4' energy: -158.420 flat angles P-C4'-P energy: -101.842 tors. eta vs tors. theta energy: -260.608 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2601.306412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.306412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.503099 (E_RNA) where: Base-Base interactions energy: -1835.401 where: short stacking energy: -758.006 Base-Backbone interact. energy: -2.849 local terms energy: -765.252797 where: bonds (distance) C4'-P energy: -127.759 bonds (distance) P-C4' energy: -126.601 flat angles C4'-P-C4' energy: -155.539 flat angles P-C4'-P energy: -112.291 tors. eta vs tors. theta energy: -243.063 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2479.616990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.616990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.232156 (E_RNA) where: Base-Base interactions energy: -1746.741 where: short stacking energy: -732.489 Base-Backbone interact. energy: -0.587 local terms energy: -734.904448 where: bonds (distance) C4'-P energy: -123.936 bonds (distance) P-C4' energy: -116.354 flat angles C4'-P-C4' energy: -164.554 flat angles P-C4'-P energy: -103.916 tors. eta vs tors. theta energy: -226.145 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2441.138270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.138270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.630597 (E_RNA) where: Base-Base interactions energy: -1734.283 where: short stacking energy: -717.588 Base-Backbone interact. energy: 2.880 local terms energy: -714.226963 where: bonds (distance) C4'-P energy: -113.318 bonds (distance) P-C4' energy: -129.701 flat angles C4'-P-C4' energy: -166.015 flat angles P-C4'-P energy: -91.732 tors. eta vs tors. theta energy: -213.460 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2341.159860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.159860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.649767 (E_RNA) where: Base-Base interactions energy: -1646.478 where: short stacking energy: -682.353 Base-Backbone interact. energy: -3.280 local terms energy: -696.891477 where: bonds (distance) C4'-P energy: -109.555 bonds (distance) P-C4' energy: -130.664 flat angles C4'-P-C4' energy: -149.675 flat angles P-C4'-P energy: -97.429 tors. eta vs tors. theta energy: -209.568 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2113.074776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.074776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.682755 (E_RNA) where: Base-Base interactions energy: -1512.864 where: short stacking energy: -650.915 Base-Backbone interact. energy: -2.415 local terms energy: -607.403804 where: bonds (distance) C4'-P energy: -98.238 bonds (distance) P-C4' energy: -105.956 flat angles C4'-P-C4' energy: -129.073 flat angles P-C4'-P energy: -82.955 tors. eta vs tors. theta energy: -191.181 Dist. restrs. and SS energy: 9.608 (S_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: 246 Temperature: 1.350000 Total energy: -2090.013074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.013074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.289187 (E_RNA) where: Base-Base interactions energy: -1492.938 where: short stacking energy: -591.984 Base-Backbone interact. energy: -1.653 local terms energy: -599.698042 where: bonds (distance) C4'-P energy: -109.960 bonds (distance) P-C4' energy: -122.974 flat angles C4'-P-C4' energy: -128.836 flat angles P-C4'-P energy: -67.761 tors. eta vs tors. theta energy: -170.167 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: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2891.221711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.221711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.447072 (E_RNA) where: Base-Base interactions energy: -2032.796 where: short stacking energy: -885.926 Base-Backbone interact. energy: -0.271 local terms energy: -864.380156 where: bonds (distance) C4'-P energy: -160.802 bonds (distance) P-C4' energy: -143.061 flat angles C4'-P-C4' energy: -173.716 flat angles P-C4'-P energy: -121.306 tors. eta vs tors. theta energy: -265.494 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2790.038353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.831771 (E_RNA) where: Base-Base interactions energy: -1972.668 where: short stacking energy: -836.422 Base-Backbone interact. energy: -1.645 local terms energy: -822.519431 where: bonds (distance) C4'-P energy: -136.200 bonds (distance) P-C4' energy: -149.993 flat angles C4'-P-C4' energy: -172.248 flat angles P-C4'-P energy: -123.532 tors. eta vs tors. theta energy: -240.546 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2705.385134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.385134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.623409 (E_RNA) where: Base-Base interactions energy: -1877.226 where: short stacking energy: -822.190 Base-Backbone interact. energy: -2.691 local terms energy: -831.706920 where: bonds (distance) C4'-P energy: -152.167 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -170.061 flat angles P-C4'-P energy: -128.817 tors. eta vs tors. theta energy: -250.887 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2653.181532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.181532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.706849 (E_RNA) where: Base-Base interactions energy: -1885.528 where: short stacking energy: -814.858 Base-Backbone interact. energy: -1.613 local terms energy: -772.566089 where: bonds (distance) C4'-P energy: -138.194 bonds (distance) P-C4' energy: -138.705 flat angles C4'-P-C4' energy: -153.393 flat angles P-C4'-P energy: -100.424 tors. eta vs tors. theta energy: -241.850 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2626.779951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.779951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.054024 (E_RNA) where: Base-Base interactions energy: -1898.420 where: short stacking energy: -787.452 Base-Backbone interact. energy: -1.823 local terms energy: -730.811187 where: bonds (distance) C4'-P energy: -119.805 bonds (distance) P-C4' energy: -110.156 flat angles C4'-P-C4' energy: -163.377 flat angles P-C4'-P energy: -97.572 tors. eta vs tors. theta energy: -239.902 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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2496.562168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.562168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.847871 (E_RNA) where: Base-Base interactions energy: -1798.225 where: short stacking energy: -759.550 Base-Backbone interact. energy: -1.221 local terms energy: -699.402166 where: bonds (distance) C4'-P energy: -90.751 bonds (distance) P-C4' energy: -132.639 flat angles C4'-P-C4' energy: -165.768 flat angles P-C4'-P energy: -81.536 tors. eta vs tors. theta energy: -228.708 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2423.832295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.832295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.352342 (E_RNA) where: Base-Base interactions energy: -1671.461 where: short stacking energy: -714.195 Base-Backbone interact. energy: -1.855 local terms energy: -754.035615 where: bonds (distance) C4'-P energy: -148.237 bonds (distance) P-C4' energy: -116.394 flat angles C4'-P-C4' energy: -158.369 flat angles P-C4'-P energy: -113.398 tors. eta vs tors. theta energy: -217.638 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2371.801052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.801052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.402701 (E_RNA) where: Base-Base interactions energy: -1681.054 where: short stacking energy: -678.345 Base-Backbone interact. energy: -0.112 local terms energy: -697.236848 where: bonds (distance) C4'-P energy: -103.433 bonds (distance) P-C4' energy: -106.979 flat angles C4'-P-C4' energy: -152.945 flat angles P-C4'-P energy: -118.561 tors. eta vs tors. theta energy: -215.319 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2183.725333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.725333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.870699 (E_RNA) where: Base-Base interactions energy: -1546.663 where: short stacking energy: -643.653 Base-Backbone interact. energy: -0.343 local terms energy: -640.864063 where: bonds (distance) C4'-P energy: -107.015 bonds (distance) P-C4' energy: -112.800 flat angles C4'-P-C4' energy: -152.033 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -188.227 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -2144.403795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.403795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.484407 (E_RNA) where: Base-Base interactions energy: -1529.541 where: short stacking energy: -614.464 Base-Backbone interact. energy: 0.979 local terms energy: -621.921929 where: bonds (distance) C4'-P energy: -107.937 bonds (distance) P-C4' energy: -100.630 flat angles C4'-P-C4' energy: -140.436 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -187.754 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2894.944616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.944616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.235352 (E_RNA) where: Base-Base interactions energy: -2033.302 where: short stacking energy: -870.888 Base-Backbone interact. energy: -1.069 local terms energy: -866.863875 where: bonds (distance) C4'-P energy: -151.900 bonds (distance) P-C4' energy: -145.577 flat angles C4'-P-C4' energy: -174.789 flat angles P-C4'-P energy: -125.370 tors. eta vs tors. theta energy: -269.227 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2802.813880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.813880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.174962 (E_RNA) where: Base-Base interactions energy: -1991.232 where: short stacking energy: -831.289 Base-Backbone interact. energy: -0.910 local terms energy: -814.032865 where: bonds (distance) C4'-P energy: -136.189 bonds (distance) P-C4' energy: -151.011 flat angles C4'-P-C4' energy: -173.237 flat angles P-C4'-P energy: -109.538 tors. eta vs tors. theta energy: -244.057 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2695.481874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.481874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.157944 (E_RNA) where: Base-Base interactions energy: -1867.491 where: short stacking energy: -786.440 Base-Backbone interact. energy: 0.541 local terms energy: -831.207954 where: bonds (distance) C4'-P energy: -135.740 bonds (distance) P-C4' energy: -155.958 flat angles C4'-P-C4' energy: -168.588 flat angles P-C4'-P energy: -116.612 tors. eta vs tors. theta energy: -254.310 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2682.886824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.886824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.759473 (E_RNA) where: Base-Base interactions energy: -1901.689 where: short stacking energy: -801.760 Base-Backbone interact. energy: 2.371 local terms energy: -787.441879 where: bonds (distance) C4'-P energy: -128.782 bonds (distance) P-C4' energy: -146.766 flat angles C4'-P-C4' energy: -170.891 flat angles P-C4'-P energy: -101.387 tors. eta vs tors. theta energy: -239.616 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2582.150746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.551504 (E_RNA) where: Base-Base interactions energy: -1817.569 where: short stacking energy: -773.087 Base-Backbone interact. energy: -4.772 local terms energy: -764.209560 where: bonds (distance) C4'-P energy: -116.102 bonds (distance) P-C4' energy: -123.198 flat angles C4'-P-C4' energy: -155.825 flat angles P-C4'-P energy: -123.459 tors. eta vs tors. theta energy: -245.626 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: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2468.856779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.856779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.842748 (E_RNA) where: Base-Base interactions energy: -1738.575 where: short stacking energy: -749.167 Base-Backbone interact. energy: -1.782 local terms energy: -732.485405 where: bonds (distance) C4'-P energy: -120.410 bonds (distance) P-C4' energy: -121.961 flat angles C4'-P-C4' energy: -167.642 flat angles P-C4'-P energy: -97.891 tors. eta vs tors. theta energy: -224.582 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2384.571395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.571395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.907264 (E_RNA) where: Base-Base interactions energy: -1692.963 where: short stacking energy: -702.279 Base-Backbone interact. energy: -0.916 local terms energy: -695.028655 where: bonds (distance) C4'-P energy: -110.518 bonds (distance) P-C4' energy: -123.455 flat angles C4'-P-C4' energy: -149.560 flat angles P-C4'-P energy: -96.073 tors. eta vs tors. theta energy: -215.423 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2335.857495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.857495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.622288 (E_RNA) where: Base-Base interactions energy: -1663.129 where: short stacking energy: -698.720 Base-Backbone interact. energy: 0.703 local terms energy: -677.196394 where: bonds (distance) C4'-P energy: -109.672 bonds (distance) P-C4' energy: -114.288 flat angles C4'-P-C4' energy: -150.957 flat angles P-C4'-P energy: -98.636 tors. eta vs tors. theta energy: -203.643 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2170.034213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.034213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.246614 (E_RNA) where: Base-Base interactions energy: -1552.297 where: short stacking energy: -644.200 Base-Backbone interact. energy: -1.219 local terms energy: -622.730986 where: bonds (distance) C4'-P energy: -115.622 bonds (distance) P-C4' energy: -116.885 flat angles C4'-P-C4' energy: -132.247 flat angles P-C4'-P energy: -86.532 tors. eta vs tors. theta energy: -171.445 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -2157.506491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.506491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.460104 (E_RNA) where: Base-Base interactions energy: -1545.919 where: short stacking energy: -626.489 Base-Backbone interact. energy: -2.751 local terms energy: -614.790591 where: bonds (distance) C4'-P energy: -129.109 bonds (distance) P-C4' energy: -109.219 flat angles C4'-P-C4' energy: -123.765 flat angles P-C4'-P energy: -74.210 tors. eta vs tors. theta energy: -178.487 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2877.051065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.051065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.754172 (E_RNA) where: Base-Base interactions energy: -2035.722 where: short stacking energy: -872.092 Base-Backbone interact. energy: -1.430 local terms energy: -845.602869 where: bonds (distance) C4'-P energy: -129.488 bonds (distance) P-C4' energy: -155.414 flat angles C4'-P-C4' energy: -175.000 flat angles P-C4'-P energy: -121.020 tors. eta vs tors. theta energy: -264.681 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: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2841.892519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.892519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.815862 (E_RNA) where: Base-Base interactions energy: -1989.365 where: short stacking energy: -844.568 Base-Backbone interact. energy: -3.113 local terms energy: -855.337721 where: bonds (distance) C4'-P energy: -152.741 bonds (distance) P-C4' energy: -153.261 flat angles C4'-P-C4' energy: -169.511 flat angles P-C4'-P energy: -122.413 tors. eta vs tors. theta energy: -257.412 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2705.914647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.914647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.592321 (E_RNA) where: Base-Base interactions energy: -1935.898 where: short stacking energy: -825.163 Base-Backbone interact. energy: -1.384 local terms energy: -772.310734 where: bonds (distance) C4'-P energy: -121.628 bonds (distance) P-C4' energy: -131.606 flat angles C4'-P-C4' energy: -165.654 flat angles P-C4'-P energy: -111.683 tors. eta vs tors. theta energy: -241.741 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2659.552154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.552154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.367840 (E_RNA) where: Base-Base interactions energy: -1884.932 where: short stacking energy: -803.048 Base-Backbone interact. energy: -2.924 local terms energy: -776.512202 where: bonds (distance) C4'-P energy: -131.043 bonds (distance) P-C4' energy: -134.976 flat angles C4'-P-C4' energy: -162.005 flat angles P-C4'-P energy: -111.785 tors. eta vs tors. theta energy: -236.704 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2567.430689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.430689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.495655 (E_RNA) where: Base-Base interactions energy: -1821.916 where: short stacking energy: -767.319 Base-Backbone interact. energy: 0.501 local terms energy: -750.080717 where: bonds (distance) C4'-P energy: -109.163 bonds (distance) P-C4' energy: -142.548 flat angles C4'-P-C4' energy: -159.214 flat angles P-C4'-P energy: -106.922 tors. eta vs tors. theta energy: -232.234 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2444.583716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.583716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.995927 (E_RNA) where: Base-Base interactions energy: -1718.800 where: short stacking energy: -739.702 Base-Backbone interact. energy: 1.741 local terms energy: -734.936059 where: bonds (distance) C4'-P energy: -127.826 bonds (distance) P-C4' energy: -127.278 flat angles C4'-P-C4' energy: -163.982 flat angles P-C4'-P energy: -96.591 tors. eta vs tors. theta energy: -219.259 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2390.645499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.645499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.549112 (E_RNA) where: Base-Base interactions energy: -1703.894 where: short stacking energy: -692.242 Base-Backbone interact. energy: -1.310 local terms energy: -687.344342 where: bonds (distance) C4'-P energy: -121.384 bonds (distance) P-C4' energy: -94.090 flat angles C4'-P-C4' energy: -151.237 flat angles P-C4'-P energy: -114.785 tors. eta vs tors. theta energy: -205.848 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2376.973803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.973803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.989607 (E_RNA) where: Base-Base interactions energy: -1699.909 where: short stacking energy: -696.338 Base-Backbone interact. energy: -2.801 local terms energy: -679.279902 where: bonds (distance) C4'-P energy: -109.381 bonds (distance) P-C4' energy: -129.440 flat angles C4'-P-C4' energy: -140.790 flat angles P-C4'-P energy: -90.072 tors. eta vs tors. theta energy: -209.597 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2187.761148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.761148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.504528 (E_RNA) where: Base-Base interactions energy: -1558.095 where: short stacking energy: -655.079 Base-Backbone interact. energy: -1.847 local terms energy: -632.562284 where: bonds (distance) C4'-P energy: -106.918 bonds (distance) P-C4' energy: -105.025 flat angles C4'-P-C4' energy: -142.763 flat angles P-C4'-P energy: -89.142 tors. eta vs tors. theta energy: -188.715 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -2114.183370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.183370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.206573 (E_RNA) where: Base-Base interactions energy: -1542.359 where: short stacking energy: -629.091 Base-Backbone interact. energy: 3.833 local terms energy: -579.680322 where: bonds (distance) C4'-P energy: -115.488 bonds (distance) P-C4' energy: -97.624 flat angles C4'-P-C4' energy: -125.661 flat angles P-C4'-P energy: -66.195 tors. eta vs tors. theta energy: -174.712 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2873.200201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.200201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.794301 (E_RNA) where: Base-Base interactions energy: -2023.504 where: short stacking energy: -884.726 Base-Backbone interact. energy: -2.678 local terms energy: -854.612965 where: bonds (distance) C4'-P energy: -145.548 bonds (distance) P-C4' energy: -150.201 flat angles C4'-P-C4' energy: -161.575 flat angles P-C4'-P energy: -121.996 tors. eta vs tors. theta energy: -275.293 Dist. restrs. and SS energy: 7.594 (S_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: 250 Temperature: 0.950000 Total energy: -2809.700469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.700469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.282273 (E_RNA) where: Base-Base interactions energy: -2027.354 where: short stacking energy: -850.721 Base-Backbone interact. energy: -1.901 local terms energy: -785.027187 where: bonds (distance) C4'-P energy: -124.246 bonds (distance) P-C4' energy: -128.222 flat angles C4'-P-C4' energy: -170.288 flat angles P-C4'-P energy: -105.140 tors. eta vs tors. theta energy: -257.131 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2731.480729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.480729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.614730 (E_RNA) where: Base-Base interactions energy: -1949.504 where: short stacking energy: -829.424 Base-Backbone interact. energy: -1.957 local terms energy: -783.152876 where: bonds (distance) C4'-P energy: -124.950 bonds (distance) P-C4' energy: -134.778 flat angles C4'-P-C4' energy: -176.862 flat angles P-C4'-P energy: -110.013 tors. eta vs tors. theta energy: -236.549 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2670.472255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.472255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.471105 (E_RNA) where: Base-Base interactions energy: -1905.692 where: short stacking energy: -796.355 Base-Backbone interact. energy: 0.025 local terms energy: -770.804243 where: bonds (distance) C4'-P energy: -137.089 bonds (distance) P-C4' energy: -130.376 flat angles C4'-P-C4' energy: -162.267 flat angles P-C4'-P energy: -110.533 tors. eta vs tors. theta energy: -230.538 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2521.148923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.148923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.544707 (E_RNA) where: Base-Base interactions energy: -1772.926 where: short stacking energy: -762.882 Base-Backbone interact. energy: -0.760 local terms energy: -749.859328 where: bonds (distance) C4'-P energy: -125.082 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -157.484 flat angles P-C4'-P energy: -105.337 tors. eta vs tors. theta energy: -232.182 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2546.154586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.154586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.714840 (E_RNA) where: Base-Base interactions energy: -1803.535 where: short stacking energy: -775.028 Base-Backbone interact. energy: 0.272 local terms energy: -747.451435 where: bonds (distance) C4'-P energy: -128.443 bonds (distance) P-C4' energy: -125.422 flat angles C4'-P-C4' energy: -153.456 flat angles P-C4'-P energy: -97.176 tors. eta vs tors. theta energy: -242.955 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2429.280233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.280233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.796923 (E_RNA) where: Base-Base interactions energy: -1732.453 where: short stacking energy: -745.591 Base-Backbone interact. energy: -0.489 local terms energy: -701.855215 where: bonds (distance) C4'-P energy: -118.957 bonds (distance) P-C4' energy: -125.738 flat angles C4'-P-C4' energy: -154.300 flat angles P-C4'-P energy: -74.566 tors. eta vs tors. theta energy: -228.294 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2348.323436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.323436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.466226 (E_RNA) where: Base-Base interactions energy: -1661.894 where: short stacking energy: -681.782 Base-Backbone interact. energy: -3.513 local terms energy: -686.059568 where: bonds (distance) C4'-P energy: -117.202 bonds (distance) P-C4' energy: -127.154 flat angles C4'-P-C4' energy: -155.683 flat angles P-C4'-P energy: -77.140 tors. eta vs tors. theta energy: -208.880 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2183.087134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.087134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.440494 (E_RNA) where: Base-Base interactions energy: -1542.113 where: short stacking energy: -633.658 Base-Backbone interact. energy: 1.250 local terms energy: -646.576911 where: bonds (distance) C4'-P energy: -123.637 bonds (distance) P-C4' energy: -108.736 flat angles C4'-P-C4' energy: -150.386 flat angles P-C4'-P energy: -80.060 tors. eta vs tors. theta energy: -183.758 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -2158.164788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.164788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.680346 (E_RNA) where: Base-Base interactions energy: -1562.605 where: short stacking energy: -655.457 Base-Backbone interact. energy: -0.332 local terms energy: -600.743709 where: bonds (distance) C4'-P energy: -101.172 bonds (distance) P-C4' energy: -92.045 flat angles C4'-P-C4' energy: -130.737 flat angles P-C4'-P energy: -95.079 tors. eta vs tors. theta energy: -181.710 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2854.889964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.889964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.744246 (E_RNA) where: Base-Base interactions energy: -2004.741 where: short stacking energy: -870.335 Base-Backbone interact. energy: -3.731 local terms energy: -853.272745 where: bonds (distance) C4'-P energy: -155.392 bonds (distance) P-C4' energy: -150.410 flat angles C4'-P-C4' energy: -171.930 flat angles P-C4'-P energy: -109.713 tors. eta vs tors. theta energy: -265.827 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2837.111857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.111857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.368193 (E_RNA) where: Base-Base interactions energy: -2009.902 where: short stacking energy: -862.706 Base-Backbone interact. energy: -1.934 local terms energy: -832.531961 where: bonds (distance) C4'-P energy: -146.288 bonds (distance) P-C4' energy: -146.346 flat angles C4'-P-C4' energy: -167.061 flat angles P-C4'-P energy: -110.755 tors. eta vs tors. theta energy: -262.082 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2740.831361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.831361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.353566 (E_RNA) where: Base-Base interactions energy: -1927.826 where: short stacking energy: -813.437 Base-Backbone interact. energy: -0.837 local terms energy: -815.690457 where: bonds (distance) C4'-P energy: -136.064 bonds (distance) P-C4' energy: -137.916 flat angles C4'-P-C4' energy: -173.862 flat angles P-C4'-P energy: -123.774 tors. eta vs tors. theta energy: -244.074 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2664.445429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.445429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.143205 (E_RNA) where: Base-Base interactions energy: -1894.074 where: short stacking energy: -817.993 Base-Backbone interact. energy: -1.110 local terms energy: -775.959715 where: bonds (distance) C4'-P energy: -130.986 bonds (distance) P-C4' energy: -146.692 flat angles C4'-P-C4' energy: -158.184 flat angles P-C4'-P energy: -95.927 tors. eta vs tors. theta energy: -244.171 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2510.644504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.644504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.674064 (E_RNA) where: Base-Base interactions energy: -1775.716 where: short stacking energy: -740.247 Base-Backbone interact. energy: -2.285 local terms energy: -734.672478 where: bonds (distance) C4'-P energy: -126.864 bonds (distance) P-C4' energy: -129.452 flat angles C4'-P-C4' energy: -168.173 flat angles P-C4'-P energy: -94.885 tors. eta vs tors. theta energy: -215.299 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2580.766676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.766676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.435144 (E_RNA) where: Base-Base interactions energy: -1841.317 where: short stacking energy: -741.470 Base-Backbone interact. energy: -0.282 local terms energy: -744.836494 where: bonds (distance) C4'-P energy: -126.586 bonds (distance) P-C4' energy: -128.759 flat angles C4'-P-C4' energy: -147.485 flat angles P-C4'-P energy: -101.154 tors. eta vs tors. theta energy: -240.853 Dist. restrs. and SS energy: 5.668 (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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2434.242236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.242236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.092078 (E_RNA) where: Base-Base interactions energy: -1734.216 where: short stacking energy: -732.546 Base-Backbone interact. energy: -2.246 local terms energy: -701.629296 where: bonds (distance) C4'-P energy: -115.719 bonds (distance) P-C4' energy: -128.064 flat angles C4'-P-C4' energy: -160.260 flat angles P-C4'-P energy: -89.931 tors. eta vs tors. theta energy: -207.655 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2359.089895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.089895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.881993 (E_RNA) where: Base-Base interactions energy: -1667.571 where: short stacking energy: -682.806 Base-Backbone interact. energy: -1.711 local terms energy: -691.599745 where: bonds (distance) C4'-P energy: -112.341 bonds (distance) P-C4' energy: -136.044 flat angles C4'-P-C4' energy: -146.623 flat angles P-C4'-P energy: -91.106 tors. eta vs tors. theta energy: -205.485 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2186.292121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.292121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.263465 (E_RNA) where: Base-Base interactions energy: -1551.380 where: short stacking energy: -628.424 Base-Backbone interact. energy: 0.305 local terms energy: -641.188009 where: bonds (distance) C4'-P energy: -108.737 bonds (distance) P-C4' energy: -119.188 flat angles C4'-P-C4' energy: -141.509 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -194.156 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -2165.959489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.959489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.908937 (E_RNA) where: Base-Base interactions energy: -1539.706 where: short stacking energy: -636.744 Base-Backbone interact. energy: -1.419 local terms energy: -632.783636 where: bonds (distance) C4'-P energy: -92.405 bonds (distance) P-C4' energy: -123.010 flat angles C4'-P-C4' energy: -150.881 flat angles P-C4'-P energy: -73.014 tors. eta vs tors. theta energy: -193.474 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2872.011375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.011375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.667003 (E_RNA) where: Base-Base interactions energy: -2018.719 where: short stacking energy: -890.553 Base-Backbone interact. energy: -5.534 local terms energy: -854.413661 where: bonds (distance) C4'-P energy: -149.989 bonds (distance) P-C4' energy: -145.005 flat angles C4'-P-C4' energy: -172.379 flat angles P-C4'-P energy: -118.811 tors. eta vs tors. theta energy: -268.230 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2806.162993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.162993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.549199 (E_RNA) where: Base-Base interactions energy: -1976.533 where: short stacking energy: -842.628 Base-Backbone interact. energy: -2.750 local terms energy: -831.265389 where: bonds (distance) C4'-P energy: -160.386 bonds (distance) P-C4' energy: -153.586 flat angles C4'-P-C4' energy: -161.755 flat angles P-C4'-P energy: -104.164 tors. eta vs tors. theta energy: -251.374 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2700.780877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.780877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.352807 (E_RNA) where: Base-Base interactions energy: -1919.112 where: short stacking energy: -801.917 Base-Backbone interact. energy: -2.610 local terms energy: -782.630227 where: bonds (distance) C4'-P energy: -113.873 bonds (distance) P-C4' energy: -146.681 flat angles C4'-P-C4' energy: -161.722 flat angles P-C4'-P energy: -116.048 tors. eta vs tors. theta energy: -244.306 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2694.565432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.565432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.542175 (E_RNA) where: Base-Base interactions energy: -1925.709 where: short stacking energy: -825.844 Base-Backbone interact. energy: -2.170 local terms energy: -771.662901 where: bonds (distance) C4'-P energy: -122.533 bonds (distance) P-C4' energy: -150.506 flat angles C4'-P-C4' energy: -150.845 flat angles P-C4'-P energy: -112.670 tors. eta vs tors. theta energy: -235.109 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2578.188754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.188754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.601538 (E_RNA) where: Base-Base interactions energy: -1830.993 where: short stacking energy: -761.482 Base-Backbone interact. energy: -3.586 local terms energy: -749.021721 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -143.372 flat angles C4'-P-C4' energy: -161.100 flat angles P-C4'-P energy: -93.572 tors. eta vs tors. theta energy: -223.613 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2448.208345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.208345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.352642 (E_RNA) where: Base-Base interactions energy: -1721.361 where: short stacking energy: -764.146 Base-Backbone interact. energy: -2.027 local terms energy: -728.965080 where: bonds (distance) C4'-P energy: -138.196 bonds (distance) P-C4' energy: -126.389 flat angles C4'-P-C4' energy: -148.217 flat angles P-C4'-P energy: -89.563 tors. eta vs tors. theta energy: -226.600 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2442.491376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.491376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.676045 (E_RNA) where: Base-Base interactions energy: -1708.585 where: short stacking energy: -737.618 Base-Backbone interact. energy: 0.598 local terms energy: -736.688400 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -126.729 flat angles C4'-P-C4' energy: -161.625 flat angles P-C4'-P energy: -87.591 tors. eta vs tors. theta energy: -230.881 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2332.661485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.661485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.325410 (E_RNA) where: Base-Base interactions energy: -1677.683 where: short stacking energy: -687.453 Base-Backbone interact. energy: -0.629 local terms energy: -661.013534 where: bonds (distance) C4'-P energy: -107.446 bonds (distance) P-C4' energy: -127.669 flat angles C4'-P-C4' energy: -147.688 flat angles P-C4'-P energy: -80.337 tors. eta vs tors. theta energy: -197.875 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -2208.423434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.423434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.405979 (E_RNA) where: Base-Base interactions energy: -1566.012 where: short stacking energy: -647.212 Base-Backbone interact. energy: -0.106 local terms energy: -647.287891 where: bonds (distance) C4'-P energy: -128.052 bonds (distance) P-C4' energy: -97.384 flat angles C4'-P-C4' energy: -144.294 flat angles P-C4'-P energy: -88.628 tors. eta vs tors. theta energy: -188.930 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -2182.273225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.273225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.466158 (E_RNA) where: Base-Base interactions energy: -1554.977 where: short stacking energy: -650.743 Base-Backbone interact. energy: -0.186 local terms energy: -634.303012 where: bonds (distance) C4'-P energy: -97.708 bonds (distance) P-C4' energy: -122.817 flat angles C4'-P-C4' energy: -138.977 flat angles P-C4'-P energy: -77.504 tors. eta vs tors. theta energy: -197.297 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2871.253832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.253832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.134655 (E_RNA) where: Base-Base interactions energy: -2026.970 where: short stacking energy: -884.165 Base-Backbone interact. energy: 1.075 local terms energy: -852.239657 where: bonds (distance) C4'-P energy: -149.232 bonds (distance) P-C4' energy: -151.820 flat angles C4'-P-C4' energy: -174.778 flat angles P-C4'-P energy: -114.103 tors. eta vs tors. theta energy: -262.307 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2789.106873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.106873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.177877 (E_RNA) where: Base-Base interactions energy: -1974.019 where: short stacking energy: -840.655 Base-Backbone interact. energy: -3.906 local terms energy: -815.253246 where: bonds (distance) C4'-P energy: -138.763 bonds (distance) P-C4' energy: -139.695 flat angles C4'-P-C4' energy: -174.886 flat angles P-C4'-P energy: -110.341 tors. eta vs tors. theta energy: -251.568 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2717.722999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.722999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.418088 (E_RNA) where: Base-Base interactions energy: -1896.607 where: short stacking energy: -811.683 Base-Backbone interact. energy: 0.193 local terms energy: -826.004154 where: bonds (distance) C4'-P energy: -138.801 bonds (distance) P-C4' energy: -147.594 flat angles C4'-P-C4' energy: -169.620 flat angles P-C4'-P energy: -114.801 tors. eta vs tors. theta energy: -255.188 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2663.769931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.769931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.833248 (E_RNA) where: Base-Base interactions energy: -1867.990 where: short stacking energy: -796.036 Base-Backbone interact. energy: -2.589 local terms energy: -799.254273 where: bonds (distance) C4'-P energy: -136.802 bonds (distance) P-C4' energy: -140.198 flat angles C4'-P-C4' energy: -162.125 flat angles P-C4'-P energy: -115.160 tors. eta vs tors. theta energy: -244.970 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2598.138899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.138899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.166984 (E_RNA) where: Base-Base interactions energy: -1829.864 where: short stacking energy: -777.740 Base-Backbone interact. energy: -3.053 local terms energy: -771.250143 where: bonds (distance) C4'-P energy: -133.144 bonds (distance) P-C4' energy: -151.502 flat angles C4'-P-C4' energy: -163.263 flat angles P-C4'-P energy: -97.968 tors. eta vs tors. theta energy: -225.373 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2550.696429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.696429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.294181 (E_RNA) where: Base-Base interactions energy: -1815.984 where: short stacking energy: -776.212 Base-Backbone interact. energy: -0.729 local terms energy: -736.581486 where: bonds (distance) C4'-P energy: -124.755 bonds (distance) P-C4' energy: -114.534 flat angles C4'-P-C4' energy: -142.338 flat angles P-C4'-P energy: -107.666 tors. eta vs tors. theta energy: -247.289 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2423.806803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.806803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.660386 (E_RNA) where: Base-Base interactions energy: -1716.608 where: short stacking energy: -735.808 Base-Backbone interact. energy: -1.291 local terms energy: -707.761478 where: bonds (distance) C4'-P energy: -98.313 bonds (distance) P-C4' energy: -130.398 flat angles C4'-P-C4' energy: -153.732 flat angles P-C4'-P energy: -97.894 tors. eta vs tors. theta energy: -227.425 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2290.417626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.417626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.178678 (E_RNA) where: Base-Base interactions energy: -1626.486 where: short stacking energy: -670.875 Base-Backbone interact. energy: -3.258 local terms energy: -664.433809 where: bonds (distance) C4'-P energy: -111.672 bonds (distance) P-C4' energy: -120.678 flat angles C4'-P-C4' energy: -138.333 flat angles P-C4'-P energy: -80.523 tors. eta vs tors. theta energy: -213.228 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2203.260646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.260646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.482477 (E_RNA) where: Base-Base interactions energy: -1562.906 where: short stacking energy: -655.632 Base-Backbone interact. energy: 0.194 local terms energy: -644.770571 where: bonds (distance) C4'-P energy: -113.956 bonds (distance) P-C4' energy: -110.469 flat angles C4'-P-C4' energy: -151.298 flat angles P-C4'-P energy: -84.656 tors. eta vs tors. theta energy: -184.392 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -2169.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.362918 (E_RNA) where: Base-Base interactions energy: -1524.846 where: short stacking energy: -603.565 Base-Backbone interact. energy: -1.550 local terms energy: -646.966547 where: bonds (distance) C4'-P energy: -111.911 bonds (distance) P-C4' energy: -125.674 flat angles C4'-P-C4' energy: -132.139 flat angles P-C4'-P energy: -85.305 tors. eta vs tors. theta energy: -191.938 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2872.539063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.539063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.388465 (E_RNA) where: Base-Base interactions energy: -2019.828 where: short stacking energy: -854.771 Base-Backbone interact. energy: 0.290 local terms energy: -859.850359 where: bonds (distance) C4'-P energy: -157.319 bonds (distance) P-C4' energy: -138.477 flat angles C4'-P-C4' energy: -181.774 flat angles P-C4'-P energy: -117.385 tors. eta vs tors. theta energy: -264.895 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: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2796.616097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.093417 (E_RNA) where: Base-Base interactions energy: -1991.044 where: short stacking energy: -871.524 Base-Backbone interact. energy: -1.143 local terms energy: -809.906417 where: bonds (distance) C4'-P energy: -128.905 bonds (distance) P-C4' energy: -147.114 flat angles C4'-P-C4' energy: -167.461 flat angles P-C4'-P energy: -111.084 tors. eta vs tors. theta energy: -255.343 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2720.748625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.748625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.828509 (E_RNA) where: Base-Base interactions energy: -1919.120 where: short stacking energy: -815.210 Base-Backbone interact. energy: -2.356 local terms energy: -803.352450 where: bonds (distance) C4'-P energy: -129.479 bonds (distance) P-C4' energy: -134.098 flat angles C4'-P-C4' energy: -175.310 flat angles P-C4'-P energy: -124.282 tors. eta vs tors. theta energy: -240.183 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2657.037872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.037872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.064569 (E_RNA) where: Base-Base interactions energy: -1877.312 where: short stacking energy: -777.449 Base-Backbone interact. energy: -3.417 local terms energy: -782.335009 where: bonds (distance) C4'-P energy: -140.788 bonds (distance) P-C4' energy: -132.061 flat angles C4'-P-C4' energy: -159.720 flat angles P-C4'-P energy: -104.288 tors. eta vs tors. theta energy: -245.479 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2557.790988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.790988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.426269 (E_RNA) where: Base-Base interactions energy: -1803.165 where: short stacking energy: -747.149 Base-Backbone interact. energy: -2.151 local terms energy: -756.110193 where: bonds (distance) C4'-P energy: -130.139 bonds (distance) P-C4' energy: -139.860 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -99.113 tors. eta vs tors. theta energy: -221.815 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2557.141782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.141782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.749434 (E_RNA) where: Base-Base interactions energy: -1811.068 where: short stacking energy: -782.198 Base-Backbone interact. energy: -3.200 local terms energy: -748.481597 where: bonds (distance) C4'-P energy: -135.718 bonds (distance) P-C4' energy: -128.026 flat angles C4'-P-C4' energy: -155.732 flat angles P-C4'-P energy: -103.715 tors. eta vs tors. theta energy: -225.290 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2377.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.484348 (E_RNA) where: Base-Base interactions energy: -1665.986 where: short stacking energy: -694.428 Base-Backbone interact. energy: -0.598 local terms energy: -714.900926 where: bonds (distance) C4'-P energy: -122.120 bonds (distance) P-C4' energy: -137.091 flat angles C4'-P-C4' energy: -145.197 flat angles P-C4'-P energy: -95.979 tors. eta vs tors. theta energy: -214.514 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2304.455337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.455337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.040783 (E_RNA) where: Base-Base interactions energy: -1633.287 where: short stacking energy: -671.586 Base-Backbone interact. energy: -1.342 local terms energy: -673.411887 where: bonds (distance) C4'-P energy: -120.057 bonds (distance) P-C4' energy: -116.033 flat angles C4'-P-C4' energy: -155.062 flat angles P-C4'-P energy: -85.162 tors. eta vs tors. theta energy: -197.098 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2214.189222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.189222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.589740 (E_RNA) where: Base-Base interactions energy: -1580.741 where: short stacking energy: -643.064 Base-Backbone interact. energy: -0.459 local terms energy: -637.390229 where: bonds (distance) C4'-P energy: -112.887 bonds (distance) P-C4' energy: -127.577 flat angles C4'-P-C4' energy: -136.585 flat angles P-C4'-P energy: -56.462 tors. eta vs tors. theta energy: -203.879 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -2165.986495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.986495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.900541 (E_RNA) where: Base-Base interactions energy: -1551.286 where: short stacking energy: -642.603 Base-Backbone interact. energy: 1.910 local terms energy: -620.524992 where: bonds (distance) C4'-P energy: -110.710 bonds (distance) P-C4' energy: -97.727 flat angles C4'-P-C4' energy: -142.294 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -183.801 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2865.500026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.500026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.107908 (E_RNA) where: Base-Base interactions energy: -2002.735 where: short stacking energy: -873.587 Base-Backbone interact. energy: -2.834 local terms energy: -865.538772 where: bonds (distance) C4'-P energy: -147.924 bonds (distance) P-C4' energy: -147.252 flat angles C4'-P-C4' energy: -172.997 flat angles P-C4'-P energy: -126.001 tors. eta vs tors. theta energy: -271.365 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2797.059715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.059715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.070931 (E_RNA) where: Base-Base interactions energy: -1976.531 where: short stacking energy: -846.469 Base-Backbone interact. energy: -1.250 local terms energy: -825.289767 where: bonds (distance) C4'-P energy: -151.025 bonds (distance) P-C4' energy: -138.617 flat angles C4'-P-C4' energy: -158.749 flat angles P-C4'-P energy: -116.118 tors. eta vs tors. theta energy: -260.780 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2720.445026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.445026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.033079 (E_RNA) where: Base-Base interactions energy: -1926.638 where: short stacking energy: -808.461 Base-Backbone interact. energy: 0.556 local terms energy: -798.951280 where: bonds (distance) C4'-P energy: -135.786 bonds (distance) P-C4' energy: -137.041 flat angles C4'-P-C4' energy: -163.206 flat angles P-C4'-P energy: -122.904 tors. eta vs tors. theta energy: -240.015 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2674.401438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.401438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.609596 (E_RNA) where: Base-Base interactions energy: -1897.432 where: short stacking energy: -799.960 Base-Backbone interact. energy: -1.985 local terms energy: -779.193354 where: bonds (distance) C4'-P energy: -144.031 bonds (distance) P-C4' energy: -128.990 flat angles C4'-P-C4' energy: -158.999 flat angles P-C4'-P energy: -107.439 tors. eta vs tors. theta energy: -239.735 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2645.862554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.862554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.836028 (E_RNA) where: Base-Base interactions energy: -1855.439 where: short stacking energy: -795.710 Base-Backbone interact. energy: -1.016 local terms energy: -792.381055 where: bonds (distance) C4'-P energy: -147.530 bonds (distance) P-C4' energy: -134.052 flat angles C4'-P-C4' energy: -164.647 flat angles P-C4'-P energy: -104.858 tors. eta vs tors. theta energy: -241.293 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2540.270868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.270868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.307359 (E_RNA) where: Base-Base interactions energy: -1804.054 where: short stacking energy: -790.159 Base-Backbone interact. energy: 3.322 local terms energy: -747.575741 where: bonds (distance) C4'-P energy: -119.181 bonds (distance) P-C4' energy: -129.073 flat angles C4'-P-C4' energy: -156.338 flat angles P-C4'-P energy: -106.098 tors. eta vs tors. theta energy: -236.885 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2359.315079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.315079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.743833 (E_RNA) where: Base-Base interactions energy: -1668.929 where: short stacking energy: -723.299 Base-Backbone interact. energy: 1.338 local terms energy: -695.152409 where: bonds (distance) C4'-P energy: -113.623 bonds (distance) P-C4' energy: -124.179 flat angles C4'-P-C4' energy: -150.345 flat angles P-C4'-P energy: -97.116 tors. eta vs tors. theta energy: -209.889 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2324.469510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.469510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.631158 (E_RNA) where: Base-Base interactions energy: -1643.844 where: short stacking energy: -671.936 Base-Backbone interact. energy: -2.949 local terms energy: -679.837807 where: bonds (distance) C4'-P energy: -117.125 bonds (distance) P-C4' energy: -131.554 flat angles C4'-P-C4' energy: -151.054 flat angles P-C4'-P energy: -94.198 tors. eta vs tors. theta energy: -185.906 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: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2254.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.845472 (E_RNA) where: Base-Base interactions energy: -1578.956 where: short stacking energy: -678.143 Base-Backbone interact. energy: 0.323 local terms energy: -680.212109 where: bonds (distance) C4'-P energy: -101.991 bonds (distance) P-C4' energy: -119.043 flat angles C4'-P-C4' energy: -152.438 flat angles P-C4'-P energy: -106.473 tors. eta vs tors. theta energy: -200.267 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -2163.675077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.675077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.317342 (E_RNA) where: Base-Base interactions energy: -1540.884 where: short stacking energy: -631.587 Base-Backbone interact. energy: 1.296 local terms energy: -627.728631 where: bonds (distance) C4'-P energy: -115.812 bonds (distance) P-C4' energy: -113.637 flat angles C4'-P-C4' energy: -130.551 flat angles P-C4'-P energy: -80.538 tors. eta vs tors. theta energy: -187.190 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2875.511019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.511019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.432104 (E_RNA) where: Base-Base interactions energy: -2017.436 where: short stacking energy: -864.700 Base-Backbone interact. energy: -2.732 local terms energy: -862.264594 where: bonds (distance) C4'-P energy: -149.184 bonds (distance) P-C4' energy: -154.616 flat angles C4'-P-C4' energy: -182.717 flat angles P-C4'-P energy: -110.790 tors. eta vs tors. theta energy: -264.958 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2813.586746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.805544 (E_RNA) where: Base-Base interactions energy: -1980.927 where: short stacking energy: -847.469 Base-Backbone interact. energy: -2.999 local terms energy: -836.879048 where: bonds (distance) C4'-P energy: -137.072 bonds (distance) P-C4' energy: -141.215 flat angles C4'-P-C4' energy: -173.962 flat angles P-C4'-P energy: -120.229 tors. eta vs tors. theta energy: -264.401 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2681.925028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.925028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.866129 (E_RNA) where: Base-Base interactions energy: -1899.211 where: short stacking energy: -801.631 Base-Backbone interact. energy: -4.255 local terms energy: -782.399530 where: bonds (distance) C4'-P energy: -149.505 bonds (distance) P-C4' energy: -127.004 flat angles C4'-P-C4' energy: -159.831 flat angles P-C4'-P energy: -113.571 tors. eta vs tors. theta energy: -232.488 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2664.668549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.668549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.704946 (E_RNA) where: Base-Base interactions energy: -1883.165 where: short stacking energy: -815.692 Base-Backbone interact. energy: -2.783 local terms energy: -785.757144 where: bonds (distance) C4'-P energy: -156.164 bonds (distance) P-C4' energy: -130.794 flat angles C4'-P-C4' energy: -160.871 flat angles P-C4'-P energy: -94.916 tors. eta vs tors. theta energy: -243.012 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2593.677929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.677929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.010909 (E_RNA) where: Base-Base interactions energy: -1844.664 where: short stacking energy: -774.323 Base-Backbone interact. energy: -0.425 local terms energy: -752.922545 where: bonds (distance) C4'-P energy: -127.046 bonds (distance) P-C4' energy: -134.314 flat angles C4'-P-C4' energy: -154.504 flat angles P-C4'-P energy: -90.088 tors. eta vs tors. theta energy: -246.970 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2557.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.875715 (E_RNA) where: Base-Base interactions energy: -1809.525 where: short stacking energy: -763.582 Base-Backbone interact. energy: -3.123 local terms energy: -747.228313 where: bonds (distance) C4'-P energy: -139.326 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -158.812 flat angles P-C4'-P energy: -96.039 tors. eta vs tors. theta energy: -240.780 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2334.395204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.395204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.032743 (E_RNA) where: Base-Base interactions energy: -1657.912 where: short stacking energy: -705.215 Base-Backbone interact. energy: 2.503 local terms energy: -681.623714 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -145.237 flat angles C4'-P-C4' energy: -133.401 flat angles P-C4'-P energy: -88.022 tors. eta vs tors. theta energy: -206.771 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2298.111724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.111724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.277428 (E_RNA) where: Base-Base interactions energy: -1614.523 where: short stacking energy: -686.864 Base-Backbone interact. energy: 1.664 local terms energy: -692.418932 where: bonds (distance) C4'-P energy: -114.971 bonds (distance) P-C4' energy: -126.226 flat angles C4'-P-C4' energy: -146.850 flat angles P-C4'-P energy: -99.697 tors. eta vs tors. theta energy: -204.674 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2255.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.564145 (E_RNA) where: Base-Base interactions energy: -1599.162 where: short stacking energy: -665.684 Base-Backbone interact. energy: -0.963 local terms energy: -660.439039 where: bonds (distance) C4'-P energy: -121.946 bonds (distance) P-C4' energy: -111.789 flat angles C4'-P-C4' energy: -141.456 flat angles P-C4'-P energy: -95.016 tors. eta vs tors. theta energy: -190.231 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -2146.056941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.056941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.307376 (E_RNA) where: Base-Base interactions energy: -1534.561 where: short stacking energy: -596.319 Base-Backbone interact. energy: -1.650 local terms energy: -613.096162 where: bonds (distance) C4'-P energy: -107.826 bonds (distance) P-C4' energy: -113.118 flat angles C4'-P-C4' energy: -135.715 flat angles P-C4'-P energy: -89.333 tors. eta vs tors. theta energy: -167.105 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2876.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.703119 (E_RNA) where: Base-Base interactions energy: -2013.044 where: short stacking energy: -862.802 Base-Backbone interact. energy: -2.453 local terms energy: -867.205787 where: bonds (distance) C4'-P energy: -153.234 bonds (distance) P-C4' energy: -154.966 flat angles C4'-P-C4' energy: -179.704 flat angles P-C4'-P energy: -115.741 tors. eta vs tors. theta energy: -263.561 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2800.205616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.205616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.815062 (E_RNA) where: Base-Base interactions energy: -1956.483 where: short stacking energy: -837.446 Base-Backbone interact. energy: -3.289 local terms energy: -846.042501 where: bonds (distance) C4'-P energy: -130.015 bonds (distance) P-C4' energy: -157.761 flat angles C4'-P-C4' energy: -175.435 flat angles P-C4'-P energy: -124.027 tors. eta vs tors. theta energy: -258.804 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2722.442171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.442171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.341807 (E_RNA) where: Base-Base interactions energy: -1919.607 where: short stacking energy: -793.029 Base-Backbone interact. energy: -4.246 local terms energy: -801.488772 where: bonds (distance) C4'-P energy: -138.344 bonds (distance) P-C4' energy: -142.513 flat angles C4'-P-C4' energy: -162.343 flat angles P-C4'-P energy: -114.692 tors. eta vs tors. theta energy: -243.596 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2650.280100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.280100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.526074 (E_RNA) where: Base-Base interactions energy: -1884.597 where: short stacking energy: -788.741 Base-Backbone interact. energy: -3.777 local terms energy: -765.151697 where: bonds (distance) C4'-P energy: -121.691 bonds (distance) P-C4' energy: -128.666 flat angles C4'-P-C4' energy: -172.435 flat angles P-C4'-P energy: -108.506 tors. eta vs tors. theta energy: -233.854 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: 257 Temperature: 1.100000 Total energy: -2619.044813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.044813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.137536 (E_RNA) where: Base-Base interactions energy: -1857.083 where: short stacking energy: -760.309 Base-Backbone interact. energy: -2.670 local terms energy: -765.384448 where: bonds (distance) C4'-P energy: -121.194 bonds (distance) P-C4' energy: -145.456 flat angles C4'-P-C4' energy: -160.148 flat angles P-C4'-P energy: -101.574 tors. eta vs tors. theta energy: -237.013 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2489.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.282817 (E_RNA) where: Base-Base interactions energy: -1757.507 where: short stacking energy: -731.639 Base-Backbone interact. energy: -2.494 local terms energy: -732.282221 where: bonds (distance) C4'-P energy: -134.447 bonds (distance) P-C4' energy: -137.088 flat angles C4'-P-C4' energy: -149.490 flat angles P-C4'-P energy: -93.049 tors. eta vs tors. theta energy: -218.207 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2382.707154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.707154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.081773 (E_RNA) where: Base-Base interactions energy: -1701.853 where: short stacking energy: -701.701 Base-Backbone interact. energy: 2.648 local terms energy: -688.876924 where: bonds (distance) C4'-P energy: -134.930 bonds (distance) P-C4' energy: -124.880 flat angles C4'-P-C4' energy: -132.966 flat angles P-C4'-P energy: -93.683 tors. eta vs tors. theta energy: -202.417 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2352.672562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.672562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.329565 (E_RNA) where: Base-Base interactions energy: -1671.447 where: short stacking energy: -712.781 Base-Backbone interact. energy: -1.731 local terms energy: -682.150907 where: bonds (distance) C4'-P energy: -112.814 bonds (distance) P-C4' energy: -113.845 flat angles C4'-P-C4' energy: -161.822 flat angles P-C4'-P energy: -89.881 tors. eta vs tors. theta energy: -203.789 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2264.606195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.606195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.451612 (E_RNA) where: Base-Base interactions energy: -1617.565 where: short stacking energy: -698.063 Base-Backbone interact. energy: 6.088 local terms energy: -655.974200 where: bonds (distance) C4'-P energy: -101.862 bonds (distance) P-C4' energy: -126.732 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -68.058 tors. eta vs tors. theta energy: -220.226 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -2098.080518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.080518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.249912 (E_RNA) where: Base-Base interactions energy: -1503.033 where: short stacking energy: -615.665 Base-Backbone interact. energy: -4.441 local terms energy: -595.776031 where: bonds (distance) C4'-P energy: -113.878 bonds (distance) P-C4' energy: -108.194 flat angles C4'-P-C4' energy: -129.420 flat angles P-C4'-P energy: -85.325 tors. eta vs tors. theta energy: -158.958 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2860.002411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.002411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.100130 (E_RNA) where: Base-Base interactions energy: -2000.842 where: short stacking energy: -850.423 Base-Backbone interact. energy: -5.811 local terms energy: -859.447450 where: bonds (distance) C4'-P energy: -145.909 bonds (distance) P-C4' energy: -149.397 flat angles C4'-P-C4' energy: -176.062 flat angles P-C4'-P energy: -124.734 tors. eta vs tors. theta energy: -263.346 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: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2823.315117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.315117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.656153 (E_RNA) where: Base-Base interactions energy: -1995.251 where: short stacking energy: -871.662 Base-Backbone interact. energy: -2.586 local terms energy: -831.819239 where: bonds (distance) C4'-P energy: -132.032 bonds (distance) P-C4' energy: -153.885 flat angles C4'-P-C4' energy: -173.730 flat angles P-C4'-P energy: -117.677 tors. eta vs tors. theta energy: -254.496 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2737.769075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.769075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.375839 (E_RNA) where: Base-Base interactions energy: -1929.024 where: short stacking energy: -809.878 Base-Backbone interact. energy: 0.196 local terms energy: -813.547588 where: bonds (distance) C4'-P energy: -147.823 bonds (distance) P-C4' energy: -143.553 flat angles C4'-P-C4' energy: -169.367 flat angles P-C4'-P energy: -111.800 tors. eta vs tors. theta energy: -241.004 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2643.911991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.911991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.190339 (E_RNA) where: Base-Base interactions energy: -1877.019 where: short stacking energy: -794.311 Base-Backbone interact. energy: -3.515 local terms energy: -766.657188 where: bonds (distance) C4'-P energy: -121.692 bonds (distance) P-C4' energy: -137.900 flat angles C4'-P-C4' energy: -164.364 flat angles P-C4'-P energy: -106.447 tors. eta vs tors. theta energy: -236.254 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2547.633122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.633122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.365051 (E_RNA) where: Base-Base interactions energy: -1790.631 where: short stacking energy: -756.137 Base-Backbone interact. energy: -3.038 local terms energy: -758.696525 where: bonds (distance) C4'-P energy: -135.049 bonds (distance) P-C4' energy: -131.812 flat angles C4'-P-C4' energy: -157.282 flat angles P-C4'-P energy: -106.718 tors. eta vs tors. theta energy: -227.836 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2541.779709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.779709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.136278 (E_RNA) where: Base-Base interactions energy: -1808.526 where: short stacking energy: -772.786 Base-Backbone interact. energy: 0.716 local terms energy: -741.326237 where: bonds (distance) C4'-P energy: -125.136 bonds (distance) P-C4' energy: -124.314 flat angles C4'-P-C4' energy: -163.762 flat angles P-C4'-P energy: -94.701 tors. eta vs tors. theta energy: -233.414 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2352.708063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.708063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.859105 (E_RNA) where: Base-Base interactions energy: -1668.652 where: short stacking energy: -684.941 Base-Backbone interact. energy: -0.362 local terms energy: -687.845060 where: bonds (distance) C4'-P energy: -122.581 bonds (distance) P-C4' energy: -109.171 flat angles C4'-P-C4' energy: -154.517 flat angles P-C4'-P energy: -99.087 tors. eta vs tors. theta energy: -202.489 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2278.869065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.869065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.158180 (E_RNA) where: Base-Base interactions energy: -1626.715 where: short stacking energy: -663.779 Base-Backbone interact. energy: 2.365 local terms energy: -657.807959 where: bonds (distance) C4'-P energy: -101.713 bonds (distance) P-C4' energy: -109.626 flat angles C4'-P-C4' energy: -143.709 flat angles P-C4'-P energy: -95.732 tors. eta vs tors. theta energy: -207.028 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2276.986245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.986245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.510630 (E_RNA) where: Base-Base interactions energy: -1625.536 where: short stacking energy: -684.105 Base-Backbone interact. energy: -0.301 local terms energy: -656.673854 where: bonds (distance) C4'-P energy: -103.364 bonds (distance) P-C4' energy: -119.512 flat angles C4'-P-C4' energy: -141.257 flat angles P-C4'-P energy: -90.583 tors. eta vs tors. theta energy: -201.958 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -2099.587916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.587916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.192170 (E_RNA) where: Base-Base interactions energy: -1506.944 where: short stacking energy: -614.745 Base-Backbone interact. energy: -1.136 local terms energy: -596.111569 where: bonds (distance) C4'-P energy: -93.916 bonds (distance) P-C4' energy: -118.186 flat angles C4'-P-C4' energy: -136.656 flat angles P-C4'-P energy: -85.702 tors. eta vs tors. theta energy: -161.652 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2852.430039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.430039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.350620 (E_RNA) where: Base-Base interactions energy: -2018.956 where: short stacking energy: -864.881 Base-Backbone interact. energy: -1.742 local terms energy: -836.653269 where: bonds (distance) C4'-P energy: -144.769 bonds (distance) P-C4' energy: -145.129 flat angles C4'-P-C4' energy: -180.613 flat angles P-C4'-P energy: -107.982 tors. eta vs tors. theta energy: -258.159 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2767.073572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.073572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.857436 (E_RNA) where: Base-Base interactions energy: -1945.178 where: short stacking energy: -793.734 Base-Backbone interact. energy: 0.716 local terms energy: -825.395563 where: bonds (distance) C4'-P energy: -146.836 bonds (distance) P-C4' energy: -143.874 flat angles C4'-P-C4' energy: -167.185 flat angles P-C4'-P energy: -121.429 tors. eta vs tors. theta energy: -246.072 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2754.078853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.078853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.944334 (E_RNA) where: Base-Base interactions energy: -1957.382 where: short stacking energy: -801.480 Base-Backbone interact. energy: -3.495 local terms energy: -799.067487 where: bonds (distance) C4'-P energy: -140.095 bonds (distance) P-C4' energy: -135.908 flat angles C4'-P-C4' energy: -162.004 flat angles P-C4'-P energy: -106.212 tors. eta vs tors. theta energy: -254.848 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2625.150309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.150309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.527287 (E_RNA) where: Base-Base interactions energy: -1887.937 where: short stacking energy: -795.364 Base-Backbone interact. energy: 2.245 local terms energy: -742.834519 where: bonds (distance) C4'-P energy: -128.008 bonds (distance) P-C4' energy: -124.013 flat angles C4'-P-C4' energy: -157.902 flat angles P-C4'-P energy: -102.944 tors. eta vs tors. theta energy: -229.968 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2581.916197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.916197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.783061 (E_RNA) where: Base-Base interactions energy: -1836.064 where: short stacking energy: -788.822 Base-Backbone interact. energy: -1.384 local terms energy: -748.335304 where: bonds (distance) C4'-P energy: -134.028 bonds (distance) P-C4' energy: -117.110 flat angles C4'-P-C4' energy: -158.763 flat angles P-C4'-P energy: -100.685 tors. eta vs tors. theta energy: -237.751 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2489.855253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.855253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.610108 (E_RNA) where: Base-Base interactions energy: -1786.733 where: short stacking energy: -735.509 Base-Backbone interact. energy: -0.120 local terms energy: -708.756635 where: bonds (distance) C4'-P energy: -127.314 bonds (distance) P-C4' energy: -120.102 flat angles C4'-P-C4' energy: -152.368 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -220.979 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2367.849447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.849447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.121734 (E_RNA) where: Base-Base interactions energy: -1705.164 where: short stacking energy: -715.413 Base-Backbone interact. energy: -1.002 local terms energy: -665.956058 where: bonds (distance) C4'-P energy: -105.460 bonds (distance) P-C4' energy: -137.500 flat angles C4'-P-C4' energy: -146.197 flat angles P-C4'-P energy: -73.133 tors. eta vs tors. theta energy: -203.666 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2304.990799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.990799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.670076 (E_RNA) where: Base-Base interactions energy: -1636.711 where: short stacking energy: -668.899 Base-Backbone interact. energy: -1.010 local terms energy: -669.949763 where: bonds (distance) C4'-P energy: -121.216 bonds (distance) P-C4' energy: -118.442 flat angles C4'-P-C4' energy: -147.220 flat angles P-C4'-P energy: -81.805 tors. eta vs tors. theta energy: -201.267 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2166.344617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.344617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.417500 (E_RNA) where: Base-Base interactions energy: -1518.539 where: short stacking energy: -625.514 Base-Backbone interact. energy: 0.675 local terms energy: -658.552789 where: bonds (distance) C4'-P energy: -124.956 bonds (distance) P-C4' energy: -126.984 flat angles C4'-P-C4' energy: -139.961 flat angles P-C4'-P energy: -76.113 tors. eta vs tors. theta energy: -190.539 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -2093.173763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.173763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.493161 (E_RNA) where: Base-Base interactions energy: -1509.448 where: short stacking energy: -642.079 Base-Backbone interact. energy: -0.188 local terms energy: -589.857197 where: bonds (distance) C4'-P energy: -107.916 bonds (distance) P-C4' energy: -87.093 flat angles C4'-P-C4' energy: -128.333 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -182.208 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: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2874.155486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.155486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.927421 (E_RNA) where: Base-Base interactions energy: -2020.707 where: short stacking energy: -864.343 Base-Backbone interact. energy: -0.729 local terms energy: -859.492252 where: bonds (distance) C4'-P energy: -148.806 bonds (distance) P-C4' energy: -155.222 flat angles C4'-P-C4' energy: -179.746 flat angles P-C4'-P energy: -120.618 tors. eta vs tors. theta energy: -255.100 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: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2764.873884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.873884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.144144 (E_RNA) where: Base-Base interactions energy: -1925.420 where: short stacking energy: -830.307 Base-Backbone interact. energy: -1.087 local terms energy: -843.637113 where: bonds (distance) C4'-P energy: -152.736 bonds (distance) P-C4' energy: -138.838 flat angles C4'-P-C4' energy: -175.148 flat angles P-C4'-P energy: -120.349 tors. eta vs tors. theta energy: -256.566 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2732.719437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.719437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.517831 (E_RNA) where: Base-Base interactions energy: -1931.070 where: short stacking energy: -831.111 Base-Backbone interact. energy: -2.819 local terms energy: -804.628691 where: bonds (distance) C4'-P energy: -126.580 bonds (distance) P-C4' energy: -142.320 flat angles C4'-P-C4' energy: -178.320 flat angles P-C4'-P energy: -105.178 tors. eta vs tors. theta energy: -252.231 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: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2724.127006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.127006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.036118 (E_RNA) where: Base-Base interactions energy: -1910.100 where: short stacking energy: -827.136 Base-Backbone interact. energy: -3.207 local terms energy: -812.728562 where: bonds (distance) C4'-P energy: -160.686 bonds (distance) P-C4' energy: -146.463 flat angles C4'-P-C4' energy: -169.257 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -245.230 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2522.966943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.966943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.897223 (E_RNA) where: Base-Base interactions energy: -1779.304 where: short stacking energy: -748.832 Base-Backbone interact. energy: -3.795 local terms energy: -743.798204 where: bonds (distance) C4'-P energy: -125.909 bonds (distance) P-C4' energy: -128.519 flat angles C4'-P-C4' energy: -158.313 flat angles P-C4'-P energy: -106.150 tors. eta vs tors. theta energy: -224.907 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2498.117076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.117076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.937645 (E_RNA) where: Base-Base interactions energy: -1775.228 where: short stacking energy: -719.110 Base-Backbone interact. energy: -1.263 local terms energy: -726.446779 where: bonds (distance) C4'-P energy: -122.465 bonds (distance) P-C4' energy: -135.788 flat angles C4'-P-C4' energy: -134.612 flat angles P-C4'-P energy: -110.865 tors. eta vs tors. theta energy: -222.717 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2320.865624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.865624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.087510 (E_RNA) where: Base-Base interactions energy: -1626.072 where: short stacking energy: -686.694 Base-Backbone interact. energy: 1.303 local terms energy: -699.318055 where: bonds (distance) C4'-P energy: -134.821 bonds (distance) P-C4' energy: -129.409 flat angles C4'-P-C4' energy: -149.041 flat angles P-C4'-P energy: -83.941 tors. eta vs tors. theta energy: -202.105 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2300.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.341650 (E_RNA) where: Base-Base interactions energy: -1646.766 where: short stacking energy: -699.504 Base-Backbone interact. energy: -1.611 local terms energy: -656.963820 where: bonds (distance) C4'-P energy: -106.770 bonds (distance) P-C4' energy: -122.090 flat angles C4'-P-C4' energy: -136.215 flat angles P-C4'-P energy: -97.092 tors. eta vs tors. theta energy: -194.797 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -2201.731756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.731756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.453588 (E_RNA) where: Base-Base interactions energy: -1583.007 where: short stacking energy: -664.308 Base-Backbone interact. energy: -2.275 local terms energy: -623.172111 where: bonds (distance) C4'-P energy: -95.306 bonds (distance) P-C4' energy: -120.517 flat angles C4'-P-C4' energy: -134.548 flat angles P-C4'-P energy: -75.321 tors. eta vs tors. theta energy: -197.479 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -2112.125084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.125084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.688522 (E_RNA) where: Base-Base interactions energy: -1515.436 where: short stacking energy: -629.248 Base-Backbone interact. energy: -0.444 local terms energy: -602.808161 where: bonds (distance) C4'-P energy: -117.462 bonds (distance) P-C4' energy: -95.353 flat angles C4'-P-C4' energy: -133.673 flat angles P-C4'-P energy: -79.376 tors. eta vs tors. theta energy: -176.944 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2846.296559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.296559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.971938 (E_RNA) where: Base-Base interactions energy: -2014.578 where: short stacking energy: -854.021 Base-Backbone interact. energy: -3.105 local terms energy: -834.288809 where: bonds (distance) C4'-P energy: -149.444 bonds (distance) P-C4' energy: -138.571 flat angles C4'-P-C4' energy: -176.994 flat angles P-C4'-P energy: -111.467 tors. eta vs tors. theta energy: -257.813 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2800.290057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.290057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.376277 (E_RNA) where: Base-Base interactions energy: -1981.592 where: short stacking energy: -866.025 Base-Backbone interact. energy: -3.716 local terms energy: -819.068225 where: bonds (distance) C4'-P energy: -137.019 bonds (distance) P-C4' energy: -133.808 flat angles C4'-P-C4' energy: -161.463 flat angles P-C4'-P energy: -121.308 tors. eta vs tors. theta energy: -265.471 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2678.201354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.201354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.020808 (E_RNA) where: Base-Base interactions energy: -1885.197 where: short stacking energy: -824.363 Base-Backbone interact. energy: -1.144 local terms energy: -795.680092 where: bonds (distance) C4'-P energy: -139.499 bonds (distance) P-C4' energy: -128.357 flat angles C4'-P-C4' energy: -166.166 flat angles P-C4'-P energy: -113.942 tors. eta vs tors. theta energy: -247.716 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2694.764798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.764798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.728482 (E_RNA) where: Base-Base interactions energy: -1883.931 where: short stacking energy: -811.108 Base-Backbone interact. energy: -2.516 local terms energy: -810.281670 where: bonds (distance) C4'-P energy: -131.755 bonds (distance) P-C4' energy: -149.781 flat angles C4'-P-C4' energy: -169.687 flat angles P-C4'-P energy: -99.166 tors. eta vs tors. theta energy: -259.892 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2567.497103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.497103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.980142 (E_RNA) where: Base-Base interactions energy: -1813.756 where: short stacking energy: -767.198 Base-Backbone interact. energy: 0.310 local terms energy: -759.534829 where: bonds (distance) C4'-P energy: -137.946 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -156.837 flat angles P-C4'-P energy: -96.285 tors. eta vs tors. theta energy: -232.103 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2506.119239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.119239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.295732 (E_RNA) where: Base-Base interactions energy: -1801.659 where: short stacking energy: -765.809 Base-Backbone interact. energy: 1.188 local terms energy: -710.824835 where: bonds (distance) C4'-P energy: -123.964 bonds (distance) P-C4' energy: -118.633 flat angles C4'-P-C4' energy: -155.005 flat angles P-C4'-P energy: -96.101 tors. eta vs tors. theta energy: -217.122 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2323.951273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.951273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.773371 (E_RNA) where: Base-Base interactions energy: -1646.991 where: short stacking energy: -692.660 Base-Backbone interact. energy: -2.553 local terms energy: -678.229097 where: bonds (distance) C4'-P energy: -108.710 bonds (distance) P-C4' energy: -140.509 flat angles C4'-P-C4' energy: -147.643 flat angles P-C4'-P energy: -62.059 tors. eta vs tors. theta energy: -219.308 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2331.401390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.401390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.943675 (E_RNA) where: Base-Base interactions energy: -1665.418 where: short stacking energy: -718.260 Base-Backbone interact. energy: -2.442 local terms energy: -667.083682 where: bonds (distance) C4'-P energy: -105.190 bonds (distance) P-C4' energy: -131.606 flat angles C4'-P-C4' energy: -137.355 flat angles P-C4'-P energy: -83.504 tors. eta vs tors. theta energy: -209.429 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2245.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.240201 (E_RNA) where: Base-Base interactions energy: -1613.579 where: short stacking energy: -660.500 Base-Backbone interact. energy: -0.309 local terms energy: -635.352319 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -104.056 flat angles C4'-P-C4' energy: -134.936 flat angles P-C4'-P energy: -81.554 tors. eta vs tors. theta energy: -198.293 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -2106.429304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.429304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.872654 (E_RNA) where: Base-Base interactions energy: -1475.959 where: short stacking energy: -621.060 Base-Backbone interact. energy: -2.118 local terms energy: -633.795301 where: bonds (distance) C4'-P energy: -106.345 bonds (distance) P-C4' energy: -116.669 flat angles C4'-P-C4' energy: -131.596 flat angles P-C4'-P energy: -101.150 tors. eta vs tors. theta energy: -178.036 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2863.216177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.216177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.286009 (E_RNA) where: Base-Base interactions energy: -2008.225 where: short stacking energy: -854.018 Base-Backbone interact. energy: -3.051 local terms energy: -857.010180 where: bonds (distance) C4'-P energy: -145.050 bonds (distance) P-C4' energy: -149.328 flat angles C4'-P-C4' energy: -175.458 flat angles P-C4'-P energy: -122.598 tors. eta vs tors. theta energy: -264.576 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2796.345608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.345608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.854689 (E_RNA) where: Base-Base interactions energy: -1990.409 where: short stacking energy: -860.844 Base-Backbone interact. energy: -1.209 local terms energy: -810.237027 where: bonds (distance) C4'-P energy: -141.875 bonds (distance) P-C4' energy: -130.903 flat angles C4'-P-C4' energy: -168.834 flat angles P-C4'-P energy: -111.561 tors. eta vs tors. theta energy: -257.063 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2747.915338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.915338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.369587 (E_RNA) where: Base-Base interactions energy: -1950.403 where: short stacking energy: -830.081 Base-Backbone interact. energy: -0.584 local terms energy: -801.382991 where: bonds (distance) C4'-P energy: -143.529 bonds (distance) P-C4' energy: -125.108 flat angles C4'-P-C4' energy: -176.391 flat angles P-C4'-P energy: -107.228 tors. eta vs tors. theta energy: -249.128 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2607.001461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.001461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.685921 (E_RNA) where: Base-Base interactions energy: -1851.905 where: short stacking energy: -779.107 Base-Backbone interact. energy: 0.354 local terms energy: -758.134699 where: bonds (distance) C4'-P energy: -131.098 bonds (distance) P-C4' energy: -134.910 flat angles C4'-P-C4' energy: -156.223 flat angles P-C4'-P energy: -106.053 tors. eta vs tors. theta energy: -229.850 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2591.473616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.473616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.585329 (E_RNA) where: Base-Base interactions energy: -1808.601 where: short stacking energy: -770.161 Base-Backbone interact. energy: 2.591 local terms energy: -790.575708 where: bonds (distance) C4'-P energy: -127.163 bonds (distance) P-C4' energy: -139.480 flat angles C4'-P-C4' energy: -159.102 flat angles P-C4'-P energy: -128.814 tors. eta vs tors. theta energy: -236.017 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2478.908799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.908799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.540308 (E_RNA) where: Base-Base interactions energy: -1742.738 where: short stacking energy: -752.409 Base-Backbone interact. energy: -0.823 local terms energy: -740.979538 where: bonds (distance) C4'-P energy: -123.189 bonds (distance) P-C4' energy: -111.083 flat angles C4'-P-C4' energy: -164.469 flat angles P-C4'-P energy: -112.627 tors. eta vs tors. theta energy: -229.611 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2376.289040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.289040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.657601 (E_RNA) where: Base-Base interactions energy: -1678.485 where: short stacking energy: -682.006 Base-Backbone interact. energy: -2.549 local terms energy: -700.623010 where: bonds (distance) C4'-P energy: -103.458 bonds (distance) P-C4' energy: -131.861 flat angles C4'-P-C4' energy: -148.469 flat angles P-C4'-P energy: -103.978 tors. eta vs tors. theta energy: -212.857 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2323.449660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.449660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.623501 (E_RNA) where: Base-Base interactions energy: -1630.744 where: short stacking energy: -691.917 Base-Backbone interact. energy: 0.920 local terms energy: -698.799532 where: bonds (distance) C4'-P energy: -129.519 bonds (distance) P-C4' energy: -117.313 flat angles C4'-P-C4' energy: -138.901 flat angles P-C4'-P energy: -101.433 tors. eta vs tors. theta energy: -211.633 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: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2209.207574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.207574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.898731 (E_RNA) where: Base-Base interactions energy: -1577.945 where: short stacking energy: -637.862 Base-Backbone interact. energy: -2.511 local terms energy: -640.443245 where: bonds (distance) C4'-P energy: -120.494 bonds (distance) P-C4' energy: -107.293 flat angles C4'-P-C4' energy: -123.949 flat angles P-C4'-P energy: -86.266 tors. eta vs tors. theta energy: -202.442 Dist. restrs. and SS energy: 11.691 (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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -2075.196189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.196189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.431558 (E_RNA) where: Base-Base interactions energy: -1491.368 where: short stacking energy: -620.354 Base-Backbone interact. energy: 5.802 local terms energy: -596.865593 where: bonds (distance) C4'-P energy: -101.077 bonds (distance) P-C4' energy: -113.785 flat angles C4'-P-C4' energy: -142.321 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -165.214 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2842.334970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.334970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.855882 (E_RNA) where: Base-Base interactions energy: -2007.765 where: short stacking energy: -871.954 Base-Backbone interact. energy: -2.586 local terms energy: -838.505512 where: bonds (distance) C4'-P energy: -131.536 bonds (distance) P-C4' energy: -147.729 flat angles C4'-P-C4' energy: -182.258 flat angles P-C4'-P energy: -117.592 tors. eta vs tors. theta energy: -259.390 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2822.006375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.006375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.915273 (E_RNA) where: Base-Base interactions energy: -1994.360 where: short stacking energy: -845.628 Base-Backbone interact. energy: -2.840 local terms energy: -829.715976 where: bonds (distance) C4'-P energy: -149.144 bonds (distance) P-C4' energy: -132.679 flat angles C4'-P-C4' energy: -176.589 flat angles P-C4'-P energy: -119.087 tors. eta vs tors. theta energy: -252.217 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2767.706884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.706884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.107480 (E_RNA) where: Base-Base interactions energy: -1956.390 where: short stacking energy: -839.403 Base-Backbone interact. energy: -5.605 local terms energy: -810.112296 where: bonds (distance) C4'-P energy: -138.835 bonds (distance) P-C4' energy: -135.651 flat angles C4'-P-C4' energy: -169.950 flat angles P-C4'-P energy: -112.876 tors. eta vs tors. theta energy: -252.800 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2621.246701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.246701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.203033 (E_RNA) where: Base-Base interactions energy: -1863.082 where: short stacking energy: -784.351 Base-Backbone interact. energy: -2.690 local terms energy: -760.430440 where: bonds (distance) C4'-P energy: -117.887 bonds (distance) P-C4' energy: -140.474 flat angles C4'-P-C4' energy: -154.803 flat angles P-C4'-P energy: -107.755 tors. eta vs tors. theta energy: -239.510 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2596.136422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.136422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.646854 (E_RNA) where: Base-Base interactions energy: -1864.772 where: short stacking energy: -795.849 Base-Backbone interact. energy: 0.048 local terms energy: -739.922022 where: bonds (distance) C4'-P energy: -127.141 bonds (distance) P-C4' energy: -124.110 flat angles C4'-P-C4' energy: -159.084 flat angles P-C4'-P energy: -90.399 tors. eta vs tors. theta energy: -239.187 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2487.403392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.403392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.469823 (E_RNA) where: Base-Base interactions energy: -1773.732 where: short stacking energy: -742.875 Base-Backbone interact. energy: -0.941 local terms energy: -720.796438 where: bonds (distance) C4'-P energy: -117.787 bonds (distance) P-C4' energy: -119.600 flat angles C4'-P-C4' energy: -156.187 flat angles P-C4'-P energy: -101.347 tors. eta vs tors. theta energy: -225.876 Dist. restrs. and SS energy: 8.066 (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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2355.471687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.277732 (E_RNA) where: Base-Base interactions energy: -1667.901 where: short stacking energy: -688.201 Base-Backbone interact. energy: 3.151 local terms energy: -695.527730 where: bonds (distance) C4'-P energy: -106.974 bonds (distance) P-C4' energy: -126.656 flat angles C4'-P-C4' energy: -161.680 flat angles P-C4'-P energy: -98.197 tors. eta vs tors. theta energy: -202.020 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: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2305.411679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.411679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.424512 (E_RNA) where: Base-Base interactions energy: -1659.634 where: short stacking energy: -687.594 Base-Backbone interact. energy: 1.725 local terms energy: -650.516011 where: bonds (distance) C4'-P energy: -105.569 bonds (distance) P-C4' energy: -104.981 flat angles C4'-P-C4' energy: -133.398 flat angles P-C4'-P energy: -102.752 tors. eta vs tors. theta energy: -203.816 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2211.904716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.904716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.969018 (E_RNA) where: Base-Base interactions energy: -1578.616 where: short stacking energy: -656.147 Base-Backbone interact. energy: -0.850 local terms energy: -640.502703 where: bonds (distance) C4'-P energy: -108.856 bonds (distance) P-C4' energy: -119.953 flat angles C4'-P-C4' energy: -143.358 flat angles P-C4'-P energy: -80.398 tors. eta vs tors. theta energy: -187.937 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -2102.829692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.829692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.592889 (E_RNA) where: Base-Base interactions energy: -1535.268 where: short stacking energy: -630.345 Base-Backbone interact. energy: -1.424 local terms energy: -570.900454 where: bonds (distance) C4'-P energy: -118.079 bonds (distance) P-C4' energy: -93.052 flat angles C4'-P-C4' energy: -113.361 flat angles P-C4'-P energy: -62.483 tors. eta vs tors. theta energy: -183.926 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2871.572145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.572145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.254134 (E_RNA) where: Base-Base interactions energy: -2021.050 where: short stacking energy: -871.195 Base-Backbone interact. energy: -3.457 local terms energy: -852.746623 where: bonds (distance) C4'-P energy: -149.084 bonds (distance) P-C4' energy: -138.619 flat angles C4'-P-C4' energy: -179.254 flat angles P-C4'-P energy: -120.607 tors. eta vs tors. theta energy: -265.183 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2810.708852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.708852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.973503 (E_RNA) where: Base-Base interactions energy: -1978.580 where: short stacking energy: -860.930 Base-Backbone interact. energy: -2.812 local terms energy: -833.581785 where: bonds (distance) C4'-P energy: -144.839 bonds (distance) P-C4' energy: -142.972 flat angles C4'-P-C4' energy: -171.861 flat angles P-C4'-P energy: -115.686 tors. eta vs tors. theta energy: -258.223 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2753.386812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.386812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.533355 (E_RNA) where: Base-Base interactions energy: -1924.966 where: short stacking energy: -828.359 Base-Backbone interact. energy: -4.505 local terms energy: -826.062226 where: bonds (distance) C4'-P energy: -146.812 bonds (distance) P-C4' energy: -145.939 flat angles C4'-P-C4' energy: -173.614 flat angles P-C4'-P energy: -107.198 tors. eta vs tors. theta energy: -252.500 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2650.169146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.169146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.510876 (E_RNA) where: Base-Base interactions energy: -1845.354 where: short stacking energy: -798.431 Base-Backbone interact. energy: -1.836 local terms energy: -805.321013 where: bonds (distance) C4'-P energy: -133.478 bonds (distance) P-C4' energy: -137.317 flat angles C4'-P-C4' energy: -166.683 flat angles P-C4'-P energy: -129.023 tors. eta vs tors. theta energy: -238.820 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2557.526141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.526141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.367955 (E_RNA) where: Base-Base interactions energy: -1813.709 where: short stacking energy: -791.931 Base-Backbone interact. energy: -0.362 local terms energy: -746.296367 where: bonds (distance) C4'-P energy: -123.983 bonds (distance) P-C4' energy: -118.317 flat angles C4'-P-C4' energy: -157.971 flat angles P-C4'-P energy: -109.982 tors. eta vs tors. theta energy: -236.043 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2496.244597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.244597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.716215 (E_RNA) where: Base-Base interactions energy: -1771.281 where: short stacking energy: -760.067 Base-Backbone interact. energy: -2.140 local terms energy: -728.295724 where: bonds (distance) C4'-P energy: -113.188 bonds (distance) P-C4' energy: -130.074 flat angles C4'-P-C4' energy: -161.841 flat angles P-C4'-P energy: -102.764 tors. eta vs tors. theta energy: -220.429 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2379.948863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.948863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.879490 (E_RNA) where: Base-Base interactions energy: -1699.711 where: short stacking energy: -723.641 Base-Backbone interact. energy: -4.289 local terms energy: -679.879765 where: bonds (distance) C4'-P energy: -112.006 bonds (distance) P-C4' energy: -123.207 flat angles C4'-P-C4' energy: -147.608 flat angles P-C4'-P energy: -69.899 tors. eta vs tors. theta energy: -227.160 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2330.487426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.487426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.202884 (E_RNA) where: Base-Base interactions energy: -1636.296 where: short stacking energy: -711.001 Base-Backbone interact. energy: 0.876 local terms energy: -697.782221 where: bonds (distance) C4'-P energy: -117.856 bonds (distance) P-C4' energy: -127.401 flat angles C4'-P-C4' energy: -146.041 flat angles P-C4'-P energy: -89.662 tors. eta vs tors. theta energy: -216.823 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2231.505953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.505953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.809192 (E_RNA) where: Base-Base interactions energy: -1566.944 where: short stacking energy: -636.489 Base-Backbone interact. energy: -2.023 local terms energy: -668.841657 where: bonds (distance) C4'-P energy: -119.301 bonds (distance) P-C4' energy: -119.420 flat angles C4'-P-C4' energy: -140.419 flat angles P-C4'-P energy: -87.854 tors. eta vs tors. theta energy: -201.848 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -2099.732659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.732659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.541290 (E_RNA) where: Base-Base interactions energy: -1507.120 where: short stacking energy: -624.132 Base-Backbone interact. energy: 4.116 local terms energy: -606.537263 where: bonds (distance) C4'-P energy: -128.137 bonds (distance) P-C4' energy: -116.486 flat angles C4'-P-C4' energy: -126.739 flat angles P-C4'-P energy: -64.825 tors. eta vs tors. theta energy: -170.351 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2872.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.176833 (E_RNA) where: Base-Base interactions energy: -2025.729 where: short stacking energy: -869.804 Base-Backbone interact. energy: 0.828 local terms energy: -854.275603 where: bonds (distance) C4'-P energy: -153.828 bonds (distance) P-C4' energy: -147.418 flat angles C4'-P-C4' energy: -168.643 flat angles P-C4'-P energy: -120.224 tors. eta vs tors. theta energy: -264.162 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2774.817747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.817747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.538137 (E_RNA) where: Base-Base interactions energy: -1973.308 where: short stacking energy: -861.309 Base-Backbone interact. energy: 1.796 local terms energy: -810.026941 where: bonds (distance) C4'-P energy: -124.336 bonds (distance) P-C4' energy: -144.005 flat angles C4'-P-C4' energy: -165.716 flat angles P-C4'-P energy: -122.423 tors. eta vs tors. theta energy: -253.548 Dist. restrs. and SS energy: 6.720 (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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2733.046802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.046802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.045605 (E_RNA) where: Base-Base interactions energy: -1934.207 where: short stacking energy: -838.492 Base-Backbone interact. energy: -3.020 local terms energy: -797.818176 where: bonds (distance) C4'-P energy: -143.342 bonds (distance) P-C4' energy: -144.158 flat angles C4'-P-C4' energy: -164.130 flat angles P-C4'-P energy: -98.517 tors. eta vs tors. theta energy: -247.672 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2666.600560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.600560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.781546 (E_RNA) where: Base-Base interactions energy: -1899.198 where: short stacking energy: -795.329 Base-Backbone interact. energy: -3.569 local terms energy: -767.014438 where: bonds (distance) C4'-P energy: -137.637 bonds (distance) P-C4' energy: -132.054 flat angles C4'-P-C4' energy: -156.612 flat angles P-C4'-P energy: -104.343 tors. eta vs tors. theta energy: -236.369 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2600.593287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.593287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.401364 (E_RNA) where: Base-Base interactions energy: -1833.910 where: short stacking energy: -787.370 Base-Backbone interact. energy: -2.904 local terms energy: -767.587094 where: bonds (distance) C4'-P energy: -128.230 bonds (distance) P-C4' energy: -136.535 flat angles C4'-P-C4' energy: -164.408 flat angles P-C4'-P energy: -92.750 tors. eta vs tors. theta energy: -245.664 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2492.811064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.811064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.175088 (E_RNA) where: Base-Base interactions energy: -1771.827 where: short stacking energy: -754.288 Base-Backbone interact. energy: 3.428 local terms energy: -729.776564 where: bonds (distance) C4'-P energy: -119.865 bonds (distance) P-C4' energy: -127.245 flat angles C4'-P-C4' energy: -157.522 flat angles P-C4'-P energy: -100.560 tors. eta vs tors. theta energy: -224.585 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2401.837049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.837049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.152038 (E_RNA) where: Base-Base interactions energy: -1707.745 where: short stacking energy: -718.219 Base-Backbone interact. energy: -2.578 local terms energy: -694.829195 where: bonds (distance) C4'-P energy: -119.564 bonds (distance) P-C4' energy: -136.597 flat angles C4'-P-C4' energy: -135.283 flat angles P-C4'-P energy: -85.642 tors. eta vs tors. theta energy: -217.743 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2301.561304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.561304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.461159 (E_RNA) where: Base-Base interactions energy: -1648.381 where: short stacking energy: -688.136 Base-Backbone interact. energy: 1.670 local terms energy: -657.750777 where: bonds (distance) C4'-P energy: -120.196 bonds (distance) P-C4' energy: -111.526 flat angles C4'-P-C4' energy: -142.628 flat angles P-C4'-P energy: -73.871 tors. eta vs tors. theta energy: -209.530 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2260.074974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.074974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.672137 (E_RNA) where: Base-Base interactions energy: -1608.491 where: short stacking energy: -677.232 Base-Backbone interact. energy: 3.303 local terms energy: -660.483557 where: bonds (distance) C4'-P energy: -107.653 bonds (distance) P-C4' energy: -124.691 flat angles C4'-P-C4' energy: -139.940 flat angles P-C4'-P energy: -75.290 tors. eta vs tors. theta energy: -212.910 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -2086.825060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.825060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.092321 (E_RNA) where: Base-Base interactions energy: -1493.975 where: short stacking energy: -624.805 Base-Backbone interact. energy: -4.532 local terms energy: -592.585611 where: bonds (distance) C4'-P energy: -98.884 bonds (distance) P-C4' energy: -110.244 flat angles C4'-P-C4' energy: -131.674 flat angles P-C4'-P energy: -74.380 tors. eta vs tors. theta energy: -177.404 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2860.619038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.619038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.656741 (E_RNA) where: Base-Base interactions energy: -1973.865 where: short stacking energy: -825.818 Base-Backbone interact. energy: -5.404 local terms energy: -887.387543 where: bonds (distance) C4'-P energy: -162.929 bonds (distance) P-C4' energy: -159.233 flat angles C4'-P-C4' energy: -178.920 flat angles P-C4'-P energy: -124.808 tors. eta vs tors. theta energy: -261.498 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2796.542432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.542432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.581043 (E_RNA) where: Base-Base interactions energy: -1979.735 where: short stacking energy: -846.798 Base-Backbone interact. energy: 2.601 local terms energy: -825.446448 where: bonds (distance) C4'-P energy: -131.830 bonds (distance) P-C4' energy: -148.509 flat angles C4'-P-C4' energy: -162.716 flat angles P-C4'-P energy: -125.761 tors. eta vs tors. theta energy: -256.631 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2746.129305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.129305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.802868 (E_RNA) where: Base-Base interactions energy: -1965.391 where: short stacking energy: -844.312 Base-Backbone interact. energy: -3.106 local terms energy: -779.305233 where: bonds (distance) C4'-P energy: -117.534 bonds (distance) P-C4' energy: -141.929 flat angles C4'-P-C4' energy: -167.616 flat angles P-C4'-P energy: -112.940 tors. eta vs tors. theta energy: -239.287 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2647.605399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.605399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.504265 (E_RNA) where: Base-Base interactions energy: -1870.704 where: short stacking energy: -777.170 Base-Backbone interact. energy: -0.531 local terms energy: -779.270055 where: bonds (distance) C4'-P energy: -121.976 bonds (distance) P-C4' energy: -135.384 flat angles C4'-P-C4' energy: -173.942 flat angles P-C4'-P energy: -110.681 tors. eta vs tors. theta energy: -237.286 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2567.245188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.245188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.749209 (E_RNA) where: Base-Base interactions energy: -1827.566 where: short stacking energy: -776.030 Base-Backbone interact. energy: 0.212 local terms energy: -743.395147 where: bonds (distance) C4'-P energy: -128.478 bonds (distance) P-C4' energy: -122.019 flat angles C4'-P-C4' energy: -160.783 flat angles P-C4'-P energy: -101.426 tors. eta vs tors. theta energy: -230.690 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2518.825696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.825696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.788427 (E_RNA) where: Base-Base interactions energy: -1766.537 where: short stacking energy: -759.297 Base-Backbone interact. energy: 0.687 local terms energy: -757.938686 where: bonds (distance) C4'-P energy: -136.858 bonds (distance) P-C4' energy: -120.459 flat angles C4'-P-C4' energy: -158.336 flat angles P-C4'-P energy: -108.660 tors. eta vs tors. theta energy: -233.627 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2398.885212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.885212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.611864 (E_RNA) where: Base-Base interactions energy: -1710.032 where: short stacking energy: -746.531 Base-Backbone interact. energy: -2.175 local terms energy: -689.405234 where: bonds (distance) C4'-P energy: -111.609 bonds (distance) P-C4' energy: -129.139 flat angles C4'-P-C4' energy: -143.773 flat angles P-C4'-P energy: -85.354 tors. eta vs tors. theta energy: -219.530 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2349.001481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.001481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.048475 (E_RNA) where: Base-Base interactions energy: -1669.681 where: short stacking energy: -712.128 Base-Backbone interact. energy: 0.317 local terms energy: -684.684599 where: bonds (distance) C4'-P energy: -107.449 bonds (distance) P-C4' energy: -124.742 flat angles C4'-P-C4' energy: -152.140 flat angles P-C4'-P energy: -85.937 tors. eta vs tors. theta energy: -214.417 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2231.478052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.478052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.344520 (E_RNA) where: Base-Base interactions energy: -1598.897 where: short stacking energy: -664.834 Base-Backbone interact. energy: -2.571 local terms energy: -635.876508 where: bonds (distance) C4'-P energy: -109.941 bonds (distance) P-C4' energy: -112.391 flat angles C4'-P-C4' energy: -121.550 flat angles P-C4'-P energy: -92.971 tors. eta vs tors. theta energy: -199.024 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: 266 Temperature: 1.350000 Total energy: -2159.677237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.677237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.109997 (E_RNA) where: Base-Base interactions energy: -1527.507 where: short stacking energy: -646.542 Base-Backbone interact. energy: 1.069 local terms energy: -638.672047 where: bonds (distance) C4'-P energy: -94.382 bonds (distance) P-C4' energy: -108.956 flat angles C4'-P-C4' energy: -150.504 flat angles P-C4'-P energy: -102.131 tors. eta vs tors. theta energy: -182.699 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2853.997183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.997183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.144608 (E_RNA) where: Base-Base interactions energy: -1993.663 where: short stacking energy: -863.152 Base-Backbone interact. energy: -0.834 local terms energy: -866.648027 where: bonds (distance) C4'-P energy: -144.959 bonds (distance) P-C4' energy: -153.414 flat angles C4'-P-C4' energy: -184.234 flat angles P-C4'-P energy: -123.589 tors. eta vs tors. theta energy: -260.453 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2795.033832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.033832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.838064 (E_RNA) where: Base-Base interactions energy: -1940.318 where: short stacking energy: -829.656 Base-Backbone interact. energy: -4.768 local terms energy: -852.751805 where: bonds (distance) C4'-P energy: -141.226 bonds (distance) P-C4' energy: -154.903 flat angles C4'-P-C4' energy: -175.009 flat angles P-C4'-P energy: -123.783 tors. eta vs tors. theta energy: -257.831 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2721.232054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.232054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.968154 (E_RNA) where: Base-Base interactions energy: -1918.589 where: short stacking energy: -810.283 Base-Backbone interact. energy: -0.243 local terms energy: -810.136368 where: bonds (distance) C4'-P energy: -128.264 bonds (distance) P-C4' energy: -135.458 flat angles C4'-P-C4' energy: -175.182 flat angles P-C4'-P energy: -115.651 tors. eta vs tors. theta energy: -255.582 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2665.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.089331 (E_RNA) where: Base-Base interactions energy: -1843.375 where: short stacking energy: -792.532 Base-Backbone interact. energy: 0.325 local terms energy: -825.039904 where: bonds (distance) C4'-P energy: -138.259 bonds (distance) P-C4' energy: -151.622 flat angles C4'-P-C4' energy: -176.806 flat angles P-C4'-P energy: -109.703 tors. eta vs tors. theta energy: -248.650 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2562.592204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.592204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.283573 (E_RNA) where: Base-Base interactions energy: -1823.193 where: short stacking energy: -769.789 Base-Backbone interact. energy: -0.928 local terms energy: -742.162373 where: bonds (distance) C4'-P energy: -123.497 bonds (distance) P-C4' energy: -127.490 flat angles C4'-P-C4' energy: -164.374 flat angles P-C4'-P energy: -87.805 tors. eta vs tors. theta energy: -238.997 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2486.821637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.821637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.000263 (E_RNA) where: Base-Base interactions energy: -1757.142 where: short stacking energy: -763.411 Base-Backbone interact. energy: -2.413 local terms energy: -730.445938 where: bonds (distance) C4'-P energy: -127.073 bonds (distance) P-C4' energy: -111.290 flat angles C4'-P-C4' energy: -159.484 flat angles P-C4'-P energy: -96.707 tors. eta vs tors. theta energy: -235.892 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2466.983771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.983771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.083549 (E_RNA) where: Base-Base interactions energy: -1785.515 where: short stacking energy: -733.217 Base-Backbone interact. energy: 0.252 local terms energy: -685.819965 where: bonds (distance) C4'-P energy: -106.986 bonds (distance) P-C4' energy: -133.191 flat angles C4'-P-C4' energy: -151.276 flat angles P-C4'-P energy: -80.844 tors. eta vs tors. theta energy: -213.523 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2303.286283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.286283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.640651 (E_RNA) where: Base-Base interactions energy: -1644.386 where: short stacking energy: -693.587 Base-Backbone interact. energy: 0.524 local terms energy: -662.778781 where: bonds (distance) C4'-P energy: -114.609 bonds (distance) P-C4' energy: -102.488 flat angles C4'-P-C4' energy: -147.447 flat angles P-C4'-P energy: -96.914 tors. eta vs tors. theta energy: -201.322 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2267.184979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.184979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.013070 (E_RNA) where: Base-Base interactions energy: -1570.224 where: short stacking energy: -655.601 Base-Backbone interact. energy: -1.231 local terms energy: -699.558293 where: bonds (distance) C4'-P energy: -113.216 bonds (distance) P-C4' energy: -130.554 flat angles C4'-P-C4' energy: -146.541 flat angles P-C4'-P energy: -94.128 tors. eta vs tors. theta energy: -215.119 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -2087.061757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.061757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.248585 (E_RNA) where: Base-Base interactions energy: -1493.006 where: short stacking energy: -597.468 Base-Backbone interact. energy: -2.560 local terms energy: -597.682634 where: bonds (distance) C4'-P energy: -106.199 bonds (distance) P-C4' energy: -99.354 flat angles C4'-P-C4' energy: -130.783 flat angles P-C4'-P energy: -89.078 tors. eta vs tors. theta energy: -172.268 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2858.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.191733 (E_RNA) where: Base-Base interactions energy: -2021.775 where: short stacking energy: -864.197 Base-Backbone interact. energy: -3.191 local terms energy: -839.225637 where: bonds (distance) C4'-P energy: -131.844 bonds (distance) P-C4' energy: -148.621 flat angles C4'-P-C4' energy: -191.613 flat angles P-C4'-P energy: -108.820 tors. eta vs tors. theta energy: -258.327 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2805.531457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.531457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.963331 (E_RNA) where: Base-Base interactions energy: -1990.818 where: short stacking energy: -852.440 Base-Backbone interact. energy: -3.198 local terms energy: -812.947549 where: bonds (distance) C4'-P energy: -119.718 bonds (distance) P-C4' energy: -141.216 flat angles C4'-P-C4' energy: -179.324 flat angles P-C4'-P energy: -113.079 tors. eta vs tors. theta energy: -259.611 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2694.308935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.308935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.686860 (E_RNA) where: Base-Base interactions energy: -1930.668 where: short stacking energy: -818.401 Base-Backbone interact. energy: -0.804 local terms energy: -764.214808 where: bonds (distance) C4'-P energy: -116.590 bonds (distance) P-C4' energy: -126.085 flat angles C4'-P-C4' energy: -166.456 flat angles P-C4'-P energy: -108.446 tors. eta vs tors. theta energy: -246.637 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2688.725075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.725075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.624455 (E_RNA) where: Base-Base interactions energy: -1885.338 where: short stacking energy: -801.869 Base-Backbone interact. energy: 0.002 local terms energy: -806.287987 where: bonds (distance) C4'-P energy: -135.319 bonds (distance) P-C4' energy: -145.606 flat angles C4'-P-C4' energy: -169.471 flat angles P-C4'-P energy: -116.000 tors. eta vs tors. theta energy: -239.892 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2566.106304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.106304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.448061 (E_RNA) where: Base-Base interactions energy: -1804.912 where: short stacking energy: -762.270 Base-Backbone interact. energy: -1.415 local terms energy: -764.120402 where: bonds (distance) C4'-P energy: -125.244 bonds (distance) P-C4' energy: -127.942 flat angles C4'-P-C4' energy: -157.178 flat angles P-C4'-P energy: -107.128 tors. eta vs tors. theta energy: -246.627 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2506.808847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.808847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.486717 (E_RNA) where: Base-Base interactions energy: -1788.244 where: short stacking energy: -759.298 Base-Backbone interact. energy: 0.079 local terms energy: -722.322210 where: bonds (distance) C4'-P energy: -122.797 bonds (distance) P-C4' energy: -102.572 flat angles C4'-P-C4' energy: -159.824 flat angles P-C4'-P energy: -108.109 tors. eta vs tors. theta energy: -229.021 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2446.305172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.305172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.405471 (E_RNA) where: Base-Base interactions energy: -1783.494 where: short stacking energy: -718.678 Base-Backbone interact. energy: -3.047 local terms energy: -665.864357 where: bonds (distance) C4'-P energy: -109.190 bonds (distance) P-C4' energy: -95.731 flat angles C4'-P-C4' energy: -157.346 flat angles P-C4'-P energy: -88.170 tors. eta vs tors. theta energy: -215.427 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2315.889394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.889394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.809028 (E_RNA) where: Base-Base interactions energy: -1662.175 where: short stacking energy: -721.383 Base-Backbone interact. energy: 1.797 local terms energy: -659.431277 where: bonds (distance) C4'-P energy: -124.379 bonds (distance) P-C4' energy: -103.564 flat angles C4'-P-C4' energy: -135.949 flat angles P-C4'-P energy: -90.411 tors. eta vs tors. theta energy: -205.129 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2257.452563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.452563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.002655 (E_RNA) where: Base-Base interactions energy: -1617.793 where: short stacking energy: -709.585 Base-Backbone interact. energy: 0.382 local terms energy: -646.591577 where: bonds (distance) C4'-P energy: -117.225 bonds (distance) P-C4' energy: -115.622 flat angles C4'-P-C4' energy: -134.659 flat angles P-C4'-P energy: -76.994 tors. eta vs tors. theta energy: -202.092 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -2103.162432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.162432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.401751 (E_RNA) where: Base-Base interactions energy: -1506.296 where: short stacking energy: -610.415 Base-Backbone interact. energy: -1.067 local terms energy: -604.038891 where: bonds (distance) C4'-P energy: -122.845 bonds (distance) P-C4' energy: -102.456 flat angles C4'-P-C4' energy: -120.478 flat angles P-C4'-P energy: -82.022 tors. eta vs tors. theta energy: -176.237 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2872.171974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.171974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.800042 (E_RNA) where: Base-Base interactions energy: -2026.412 where: short stacking energy: -888.546 Base-Backbone interact. energy: 1.451 local terms energy: -853.838998 where: bonds (distance) C4'-P energy: -135.895 bonds (distance) P-C4' energy: -141.594 flat angles C4'-P-C4' energy: -185.791 flat angles P-C4'-P energy: -127.194 tors. eta vs tors. theta energy: -263.365 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2801.803615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.803615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.367122 (E_RNA) where: Base-Base interactions energy: -1972.903 where: short stacking energy: -846.567 Base-Backbone interact. energy: -2.557 local terms energy: -827.906181 where: bonds (distance) C4'-P energy: -140.446 bonds (distance) P-C4' energy: -139.965 flat angles C4'-P-C4' energy: -178.838 flat angles P-C4'-P energy: -110.597 tors. eta vs tors. theta energy: -258.061 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2721.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.574557 (E_RNA) where: Base-Base interactions energy: -1925.170 where: short stacking energy: -821.045 Base-Backbone interact. energy: -5.937 local terms energy: -793.467263 where: bonds (distance) C4'-P energy: -127.852 bonds (distance) P-C4' energy: -135.775 flat angles C4'-P-C4' energy: -169.805 flat angles P-C4'-P energy: -113.782 tors. eta vs tors. theta energy: -246.254 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2649.952892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.952892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.143356 (E_RNA) where: Base-Base interactions energy: -1898.033 where: short stacking energy: -814.144 Base-Backbone interact. energy: -1.937 local terms energy: -754.173055 where: bonds (distance) C4'-P energy: -109.672 bonds (distance) P-C4' energy: -130.845 flat angles C4'-P-C4' energy: -170.507 flat angles P-C4'-P energy: -100.958 tors. eta vs tors. theta energy: -242.191 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2564.065135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.065135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.303263 (E_RNA) where: Base-Base interactions energy: -1828.079 where: short stacking energy: -773.931 Base-Backbone interact. energy: -0.530 local terms energy: -739.694880 where: bonds (distance) C4'-P energy: -120.422 bonds (distance) P-C4' energy: -135.303 flat angles C4'-P-C4' energy: -157.643 flat angles P-C4'-P energy: -98.508 tors. eta vs tors. theta energy: -227.818 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2569.099654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.099654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.308269 (E_RNA) where: Base-Base interactions energy: -1812.604 where: short stacking energy: -742.959 Base-Backbone interact. energy: -0.616 local terms energy: -759.088867 where: bonds (distance) C4'-P energy: -136.741 bonds (distance) P-C4' energy: -123.346 flat angles C4'-P-C4' energy: -158.769 flat angles P-C4'-P energy: -100.308 tors. eta vs tors. theta energy: -239.926 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2428.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.391242 (E_RNA) where: Base-Base interactions energy: -1747.890 where: short stacking energy: -747.875 Base-Backbone interact. energy: 1.930 local terms energy: -687.431529 where: bonds (distance) C4'-P energy: -119.145 bonds (distance) P-C4' energy: -126.238 flat angles C4'-P-C4' energy: -136.204 flat angles P-C4'-P energy: -85.425 tors. eta vs tors. theta energy: -220.419 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2316.069484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.069484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.029204 (E_RNA) where: Base-Base interactions energy: -1623.005 where: short stacking energy: -688.034 Base-Backbone interact. energy: -3.864 local terms energy: -692.160594 where: bonds (distance) C4'-P energy: -118.956 bonds (distance) P-C4' energy: -137.132 flat angles C4'-P-C4' energy: -150.849 flat angles P-C4'-P energy: -89.556 tors. eta vs tors. theta energy: -195.667 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2273.120621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.120621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.115267 (E_RNA) where: Base-Base interactions energy: -1608.885 where: short stacking energy: -688.772 Base-Backbone interact. energy: -0.060 local terms energy: -668.169503 where: bonds (distance) C4'-P energy: -106.152 bonds (distance) P-C4' energy: -122.306 flat angles C4'-P-C4' energy: -143.794 flat angles P-C4'-P energy: -93.980 tors. eta vs tors. theta energy: -201.938 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -2132.940092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.940092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.777073 (E_RNA) where: Base-Base interactions energy: -1519.882 where: short stacking energy: -624.425 Base-Backbone interact. energy: 0.346 local terms energy: -627.241867 where: bonds (distance) C4'-P energy: -105.251 bonds (distance) P-C4' energy: -120.014 flat angles C4'-P-C4' energy: -142.820 flat angles P-C4'-P energy: -73.654 tors. eta vs tors. theta energy: -185.502 Dist. restrs. and SS energy: 13.837 (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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2866.977491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.977491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.250998 (E_RNA) where: Base-Base interactions energy: -2035.808 where: short stacking energy: -859.542 Base-Backbone interact. energy: -2.474 local terms energy: -830.968635 where: bonds (distance) C4'-P energy: -130.268 bonds (distance) P-C4' energy: -137.419 flat angles C4'-P-C4' energy: -167.165 flat angles P-C4'-P energy: -130.341 tors. eta vs tors. theta energy: -265.774 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2802.530298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.530298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.911617 (E_RNA) where: Base-Base interactions energy: -1965.930 where: short stacking energy: -876.755 Base-Backbone interact. energy: -1.038 local terms energy: -841.944058 where: bonds (distance) C4'-P energy: -149.405 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -170.949 flat angles P-C4'-P energy: -120.451 tors. eta vs tors. theta energy: -262.055 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2745.694528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.694528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.023602 (E_RNA) where: Base-Base interactions energy: -1962.401 where: short stacking energy: -837.264 Base-Backbone interact. energy: -4.696 local terms energy: -780.927182 where: bonds (distance) C4'-P energy: -113.524 bonds (distance) P-C4' energy: -140.505 flat angles C4'-P-C4' energy: -166.077 flat angles P-C4'-P energy: -110.842 tors. eta vs tors. theta energy: -249.980 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2670.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.277438 (E_RNA) where: Base-Base interactions energy: -1897.382 where: short stacking energy: -793.285 Base-Backbone interact. energy: -0.860 local terms energy: -776.035159 where: bonds (distance) C4'-P energy: -129.546 bonds (distance) P-C4' energy: -144.510 flat angles C4'-P-C4' energy: -171.821 flat angles P-C4'-P energy: -99.893 tors. eta vs tors. theta energy: -230.266 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2574.170254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.170254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.300566 (E_RNA) where: Base-Base interactions energy: -1852.228 where: short stacking energy: -796.962 Base-Backbone interact. energy: -0.681 local terms energy: -726.391930 where: bonds (distance) C4'-P energy: -124.543 bonds (distance) P-C4' energy: -107.208 flat angles C4'-P-C4' energy: -145.298 flat angles P-C4'-P energy: -106.650 tors. eta vs tors. theta energy: -242.693 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2528.752941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.752941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.096144 (E_RNA) where: Base-Base interactions energy: -1763.448 where: short stacking energy: -748.934 Base-Backbone interact. energy: -0.663 local terms energy: -767.985100 where: bonds (distance) C4'-P energy: -135.254 bonds (distance) P-C4' energy: -143.245 flat angles C4'-P-C4' energy: -152.744 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -237.784 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: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2460.804074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.804074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.899140 (E_RNA) where: Base-Base interactions energy: -1741.753 where: short stacking energy: -756.455 Base-Backbone interact. energy: -0.688 local terms energy: -726.458398 where: bonds (distance) C4'-P energy: -134.076 bonds (distance) P-C4' energy: -117.014 flat angles C4'-P-C4' energy: -152.848 flat angles P-C4'-P energy: -103.982 tors. eta vs tors. theta energy: -218.538 Dist. restrs. and SS energy: 8.095 (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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2312.512804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.512804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.600690 (E_RNA) where: Base-Base interactions energy: -1642.033 where: short stacking energy: -684.194 Base-Backbone interact. energy: -0.435 local terms energy: -674.132214 where: bonds (distance) C4'-P energy: -119.637 bonds (distance) P-C4' energy: -128.351 flat angles C4'-P-C4' energy: -136.721 flat angles P-C4'-P energy: -97.292 tors. eta vs tors. theta energy: -192.131 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2209.713040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.713040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.969632 (E_RNA) where: Base-Base interactions energy: -1533.796 where: short stacking energy: -637.341 Base-Backbone interact. energy: -2.441 local terms energy: -676.732926 where: bonds (distance) C4'-P energy: -127.771 bonds (distance) P-C4' energy: -130.427 flat angles C4'-P-C4' energy: -136.212 flat angles P-C4'-P energy: -94.812 tors. eta vs tors. theta energy: -187.510 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -2138.852741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.852741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.038254 (E_RNA) where: Base-Base interactions energy: -1551.860 where: short stacking energy: -643.626 Base-Backbone interact. energy: 1.538 local terms energy: -596.715590 where: bonds (distance) C4'-P energy: -93.135 bonds (distance) P-C4' energy: -113.592 flat angles C4'-P-C4' energy: -125.013 flat angles P-C4'-P energy: -75.269 tors. eta vs tors. theta energy: -189.707 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2881.699925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.699925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.396929 (E_RNA) where: Base-Base interactions energy: -2026.737 where: short stacking energy: -880.872 Base-Backbone interact. energy: -1.253 local terms energy: -856.407354 where: bonds (distance) C4'-P energy: -141.611 bonds (distance) P-C4' energy: -151.152 flat angles C4'-P-C4' energy: -184.899 flat angles P-C4'-P energy: -109.740 tors. eta vs tors. theta energy: -269.006 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2823.612154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.612154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.557489 (E_RNA) where: Base-Base interactions energy: -1992.861 where: short stacking energy: -875.419 Base-Backbone interact. energy: -2.623 local terms energy: -835.073290 where: bonds (distance) C4'-P energy: -140.217 bonds (distance) P-C4' energy: -136.916 flat angles C4'-P-C4' energy: -178.372 flat angles P-C4'-P energy: -115.589 tors. eta vs tors. theta energy: -263.979 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2747.496356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.496356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.363331 (E_RNA) where: Base-Base interactions energy: -1910.766 where: short stacking energy: -826.338 Base-Backbone interact. energy: -1.860 local terms energy: -836.737067 where: bonds (distance) C4'-P energy: -150.934 bonds (distance) P-C4' energy: -140.535 flat angles C4'-P-C4' energy: -170.477 flat angles P-C4'-P energy: -117.553 tors. eta vs tors. theta energy: -257.238 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2655.369003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.369003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.070694 (E_RNA) where: Base-Base interactions energy: -1856.189 where: short stacking energy: -798.517 Base-Backbone interact. energy: -2.628 local terms energy: -799.253736 where: bonds (distance) C4'-P energy: -137.026 bonds (distance) P-C4' energy: -135.866 flat angles C4'-P-C4' energy: -170.589 flat angles P-C4'-P energy: -114.370 tors. eta vs tors. theta energy: -241.403 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2595.177904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.177904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.085449 (E_RNA) where: Base-Base interactions energy: -1836.190 where: short stacking energy: -760.905 Base-Backbone interact. energy: -1.143 local terms energy: -760.751818 where: bonds (distance) C4'-P energy: -132.320 bonds (distance) P-C4' energy: -136.352 flat angles C4'-P-C4' energy: -164.963 flat angles P-C4'-P energy: -99.983 tors. eta vs tors. theta energy: -227.134 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2483.592205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.592205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.920133 (E_RNA) where: Base-Base interactions energy: -1758.961 where: short stacking energy: -717.893 Base-Backbone interact. energy: -1.683 local terms energy: -727.275872 where: bonds (distance) C4'-P energy: -123.265 bonds (distance) P-C4' energy: -138.253 flat angles C4'-P-C4' energy: -156.426 flat angles P-C4'-P energy: -88.060 tors. eta vs tors. theta energy: -221.272 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2407.098678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.098678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.310800 (E_RNA) where: Base-Base interactions energy: -1727.994 where: short stacking energy: -726.893 Base-Backbone interact. energy: -1.579 local terms energy: -680.737121 where: bonds (distance) C4'-P energy: -112.864 bonds (distance) P-C4' energy: -106.514 flat angles C4'-P-C4' energy: -151.820 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -213.986 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: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2289.727939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.727939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.051240 (E_RNA) where: Base-Base interactions energy: -1593.327 where: short stacking energy: -674.083 Base-Backbone interact. energy: -1.398 local terms energy: -701.326487 where: bonds (distance) C4'-P energy: -142.503 bonds (distance) P-C4' energy: -123.488 flat angles C4'-P-C4' energy: -141.315 flat angles P-C4'-P energy: -95.826 tors. eta vs tors. theta energy: -198.194 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2195.082539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.082539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.864379 (E_RNA) where: Base-Base interactions energy: -1594.998 where: short stacking energy: -683.004 Base-Backbone interact. energy: -2.103 local terms energy: -611.762877 where: bonds (distance) C4'-P energy: -99.853 bonds (distance) P-C4' energy: -95.749 flat angles C4'-P-C4' energy: -139.769 flat angles P-C4'-P energy: -87.784 tors. eta vs tors. theta energy: -188.608 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -2209.456596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.456596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.169924 (E_RNA) where: Base-Base interactions energy: -1556.639 where: short stacking energy: -642.393 Base-Backbone interact. energy: -0.888 local terms energy: -655.643491 where: bonds (distance) C4'-P energy: -107.632 bonds (distance) P-C4' energy: -123.472 flat angles C4'-P-C4' energy: -149.546 flat angles P-C4'-P energy: -83.449 tors. eta vs tors. theta energy: -191.545 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2885.109896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.109896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.119093 (E_RNA) where: Base-Base interactions energy: -2007.177 where: short stacking energy: -890.407 Base-Backbone interact. energy: -2.870 local terms energy: -878.072119 where: bonds (distance) C4'-P energy: -149.240 bonds (distance) P-C4' energy: -161.610 flat angles C4'-P-C4' energy: -179.100 flat angles P-C4'-P energy: -120.051 tors. eta vs tors. theta energy: -268.072 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2831.612971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.612971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.651640 (E_RNA) where: Base-Base interactions energy: -1989.367 where: short stacking energy: -856.413 Base-Backbone interact. energy: -3.303 local terms energy: -845.980936 where: bonds (distance) C4'-P energy: -140.940 bonds (distance) P-C4' energy: -156.772 flat angles C4'-P-C4' energy: -161.423 flat angles P-C4'-P energy: -119.724 tors. eta vs tors. theta energy: -267.122 Dist. restrs. and SS energy: 7.039 (S_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: 272 Temperature: 1.000000 Total energy: -2733.572514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.572514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.780758 (E_RNA) where: Base-Base interactions energy: -1921.452 where: short stacking energy: -842.290 Base-Backbone interact. energy: 0.407 local terms energy: -816.735939 where: bonds (distance) C4'-P energy: -133.108 bonds (distance) P-C4' energy: -136.036 flat angles C4'-P-C4' energy: -171.092 flat angles P-C4'-P energy: -116.987 tors. eta vs tors. theta energy: -259.514 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2640.160282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.160282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.629801 (E_RNA) where: Base-Base interactions energy: -1863.084 where: short stacking energy: -779.549 Base-Backbone interact. energy: -1.206 local terms energy: -778.339719 where: bonds (distance) C4'-P energy: -137.759 bonds (distance) P-C4' energy: -140.242 flat angles C4'-P-C4' energy: -157.095 flat angles P-C4'-P energy: -107.646 tors. eta vs tors. theta energy: -235.597 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2603.870265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.870265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.003225 (E_RNA) where: Base-Base interactions energy: -1827.126 where: short stacking energy: -776.790 Base-Backbone interact. energy: -1.374 local terms energy: -777.502885 where: bonds (distance) C4'-P energy: -130.994 bonds (distance) P-C4' energy: -133.839 flat angles C4'-P-C4' energy: -166.298 flat angles P-C4'-P energy: -109.402 tors. eta vs tors. theta energy: -236.971 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: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2501.871106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.871106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.944316 (E_RNA) where: Base-Base interactions energy: -1767.980 where: short stacking energy: -742.187 Base-Backbone interact. energy: -2.390 local terms energy: -734.573512 where: bonds (distance) C4'-P energy: -129.792 bonds (distance) P-C4' energy: -119.882 flat angles C4'-P-C4' energy: -155.511 flat angles P-C4'-P energy: -100.628 tors. eta vs tors. theta energy: -228.761 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2367.469760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.469760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.991692 (E_RNA) where: Base-Base interactions energy: -1668.055 where: short stacking energy: -690.128 Base-Backbone interact. energy: 1.431 local terms energy: -705.367071 where: bonds (distance) C4'-P energy: -113.524 bonds (distance) P-C4' energy: -133.097 flat angles C4'-P-C4' energy: -158.167 flat angles P-C4'-P energy: -94.780 tors. eta vs tors. theta energy: -205.798 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2331.270326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.270326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.070777 (E_RNA) where: Base-Base interactions energy: -1665.856 where: short stacking energy: -723.564 Base-Backbone interact. energy: 3.579 local terms energy: -672.794524 where: bonds (distance) C4'-P energy: -99.731 bonds (distance) P-C4' energy: -128.228 flat angles C4'-P-C4' energy: -140.048 flat angles P-C4'-P energy: -82.356 tors. eta vs tors. theta energy: -222.432 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2158.734217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.734217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.278793 (E_RNA) where: Base-Base interactions energy: -1525.064 where: short stacking energy: -627.516 Base-Backbone interact. energy: -3.146 local terms energy: -638.069095 where: bonds (distance) C4'-P energy: -122.083 bonds (distance) P-C4' energy: -113.228 flat angles C4'-P-C4' energy: -145.039 flat angles P-C4'-P energy: -82.048 tors. eta vs tors. theta energy: -175.671 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -2161.093772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.093772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.042454 (E_RNA) where: Base-Base interactions energy: -1568.413 where: short stacking energy: -617.992 Base-Backbone interact. energy: 6.157 local terms energy: -601.785834 where: bonds (distance) C4'-P energy: -75.303 bonds (distance) P-C4' energy: -115.873 flat angles C4'-P-C4' energy: -148.708 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -181.227 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2866.762681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.762681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.541610 (E_RNA) where: Base-Base interactions energy: -2022.509 where: short stacking energy: -880.436 Base-Backbone interact. energy: -0.120 local terms energy: -846.913266 where: bonds (distance) C4'-P energy: -142.115 bonds (distance) P-C4' energy: -161.635 flat angles C4'-P-C4' energy: -174.228 flat angles P-C4'-P energy: -107.973 tors. eta vs tors. theta energy: -260.962 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2801.445946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.445946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.295658 (E_RNA) where: Base-Base interactions energy: -1967.429 where: short stacking energy: -865.123 Base-Backbone interact. energy: -2.219 local terms energy: -836.647188 where: bonds (distance) C4'-P energy: -149.533 bonds (distance) P-C4' energy: -143.662 flat angles C4'-P-C4' energy: -162.800 flat angles P-C4'-P energy: -116.538 tors. eta vs tors. theta energy: -264.113 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: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2758.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.918066 (E_RNA) where: Base-Base interactions energy: -1974.137 where: short stacking energy: -847.952 Base-Backbone interact. energy: -2.015 local terms energy: -787.766492 where: bonds (distance) C4'-P energy: -127.228 bonds (distance) P-C4' energy: -132.906 flat angles C4'-P-C4' energy: -174.525 flat angles P-C4'-P energy: -102.588 tors. eta vs tors. theta energy: -250.519 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2655.329359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.329359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.610145 (E_RNA) where: Base-Base interactions energy: -1854.876 where: short stacking energy: -770.289 Base-Backbone interact. energy: 0.046 local terms energy: -808.780529 where: bonds (distance) C4'-P energy: -145.427 bonds (distance) P-C4' energy: -155.006 flat angles C4'-P-C4' energy: -166.961 flat angles P-C4'-P energy: -102.087 tors. eta vs tors. theta energy: -239.300 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2591.269693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.269693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.806440 (E_RNA) where: Base-Base interactions energy: -1818.872 where: short stacking energy: -780.400 Base-Backbone interact. energy: -0.581 local terms energy: -774.353319 where: bonds (distance) C4'-P energy: -137.663 bonds (distance) P-C4' energy: -134.224 flat angles C4'-P-C4' energy: -158.331 flat angles P-C4'-P energy: -107.817 tors. eta vs tors. theta energy: -236.318 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2477.808935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.808935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.775327 (E_RNA) where: Base-Base interactions energy: -1759.013 where: short stacking energy: -723.225 Base-Backbone interact. energy: -3.034 local terms energy: -718.728897 where: bonds (distance) C4'-P energy: -136.582 bonds (distance) P-C4' energy: -107.255 flat angles C4'-P-C4' energy: -162.863 flat angles P-C4'-P energy: -102.701 tors. eta vs tors. theta energy: -209.328 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2356.779543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.779543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.051005 (E_RNA) where: Base-Base interactions energy: -1697.761 where: short stacking energy: -676.243 Base-Backbone interact. energy: -1.870 local terms energy: -663.420880 where: bonds (distance) C4'-P energy: -100.934 bonds (distance) P-C4' energy: -124.940 flat angles C4'-P-C4' energy: -138.075 flat angles P-C4'-P energy: -101.693 tors. eta vs tors. theta energy: -197.779 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2329.510002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.510002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.166320 (E_RNA) where: Base-Base interactions energy: -1609.720 where: short stacking energy: -641.901 Base-Backbone interact. energy: -1.753 local terms energy: -720.692461 where: bonds (distance) C4'-P energy: -138.817 bonds (distance) P-C4' energy: -131.402 flat angles C4'-P-C4' energy: -154.762 flat angles P-C4'-P energy: -102.888 tors. eta vs tors. theta energy: -192.824 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2161.364103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.364103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.005982 (E_RNA) where: Base-Base interactions energy: -1561.267 where: short stacking energy: -665.372 Base-Backbone interact. energy: -2.730 local terms energy: -602.009148 where: bonds (distance) C4'-P energy: -109.353 bonds (distance) P-C4' energy: -94.132 flat angles C4'-P-C4' energy: -132.604 flat angles P-C4'-P energy: -78.250 tors. eta vs tors. theta energy: -187.670 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -2118.010306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.010306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.751624 (E_RNA) where: Base-Base interactions energy: -1516.323 where: short stacking energy: -613.699 Base-Backbone interact. energy: 0.226 local terms energy: -606.654540 where: bonds (distance) C4'-P energy: -114.212 bonds (distance) P-C4' energy: -114.496 flat angles C4'-P-C4' energy: -120.339 flat angles P-C4'-P energy: -73.500 tors. eta vs tors. theta energy: -184.109 Dist. restrs. and SS energy: 4.741 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2884.239323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.239323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.409868 (E_RNA) where: Base-Base interactions energy: -2048.816 where: short stacking energy: -888.131 Base-Backbone interact. energy: -0.985 local terms energy: -837.609012 where: bonds (distance) C4'-P energy: -132.241 bonds (distance) P-C4' energy: -148.649 flat angles C4'-P-C4' energy: -178.661 flat angles P-C4'-P energy: -108.246 tors. eta vs tors. theta energy: -269.812 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2832.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.780628 (E_RNA) where: Base-Base interactions energy: -1999.404 where: short stacking energy: -860.706 Base-Backbone interact. energy: -4.193 local terms energy: -832.183626 where: bonds (distance) C4'-P energy: -130.885 bonds (distance) P-C4' energy: -150.105 flat angles C4'-P-C4' energy: -184.373 flat angles P-C4'-P energy: -107.311 tors. eta vs tors. theta energy: -259.510 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2739.829026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.829026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.100969 (E_RNA) where: Base-Base interactions energy: -1929.636 where: short stacking energy: -816.125 Base-Backbone interact. energy: -1.815 local terms energy: -815.649921 where: bonds (distance) C4'-P energy: -126.985 bonds (distance) P-C4' energy: -152.900 flat angles C4'-P-C4' energy: -163.152 flat angles P-C4'-P energy: -122.997 tors. eta vs tors. theta energy: -249.616 Dist. restrs. and SS energy: 7.272 (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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2680.624107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.624107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.203733 (E_RNA) where: Base-Base interactions energy: -1886.541 where: short stacking energy: -816.648 Base-Backbone interact. energy: -3.304 local terms energy: -794.359161 where: bonds (distance) C4'-P energy: -132.229 bonds (distance) P-C4' energy: -134.943 flat angles C4'-P-C4' energy: -162.955 flat angles P-C4'-P energy: -122.754 tors. eta vs tors. theta energy: -241.478 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2587.879274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.879274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.486097 (E_RNA) where: Base-Base interactions energy: -1800.306 where: short stacking energy: -757.745 Base-Backbone interact. energy: -2.198 local terms energy: -788.981931 where: bonds (distance) C4'-P energy: -145.254 bonds (distance) P-C4' energy: -125.880 flat angles C4'-P-C4' energy: -161.738 flat angles P-C4'-P energy: -130.070 tors. eta vs tors. theta energy: -226.041 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2543.379190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.379190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.068370 (E_RNA) where: Base-Base interactions energy: -1818.873 where: short stacking energy: -781.392 Base-Backbone interact. energy: 0.550 local terms energy: -727.745846 where: bonds (distance) C4'-P energy: -119.538 bonds (distance) P-C4' energy: -124.549 flat angles C4'-P-C4' energy: -156.991 flat angles P-C4'-P energy: -91.138 tors. eta vs tors. theta energy: -235.530 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2359.524167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.524167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.227941 (E_RNA) where: Base-Base interactions energy: -1675.579 where: short stacking energy: -696.572 Base-Backbone interact. energy: -2.191 local terms energy: -686.457942 where: bonds (distance) C4'-P energy: -123.498 bonds (distance) P-C4' energy: -119.303 flat angles C4'-P-C4' energy: -151.618 flat angles P-C4'-P energy: -87.251 tors. eta vs tors. theta energy: -204.789 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2374.855288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.855288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.980268 (E_RNA) where: Base-Base interactions energy: -1685.215 where: short stacking energy: -718.368 Base-Backbone interact. energy: -0.984 local terms energy: -696.780842 where: bonds (distance) C4'-P energy: -105.880 bonds (distance) P-C4' energy: -129.362 flat angles C4'-P-C4' energy: -161.170 flat angles P-C4'-P energy: -93.750 tors. eta vs tors. theta energy: -206.619 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2194.240470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.240470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.888999 (E_RNA) where: Base-Base interactions energy: -1561.243 where: short stacking energy: -664.139 Base-Backbone interact. energy: 2.061 local terms energy: -638.707065 where: bonds (distance) C4'-P energy: -116.489 bonds (distance) P-C4' energy: -112.708 flat angles C4'-P-C4' energy: -144.515 flat angles P-C4'-P energy: -81.900 tors. eta vs tors. theta energy: -183.096 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -2049.673197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.673197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.604336 (E_RNA) where: Base-Base interactions energy: -1440.232 where: short stacking energy: -593.225 Base-Backbone interact. energy: 1.207 local terms energy: -619.579426 where: bonds (distance) C4'-P energy: -98.619 bonds (distance) P-C4' energy: -102.348 flat angles C4'-P-C4' energy: -145.920 flat angles P-C4'-P energy: -87.425 tors. eta vs tors. theta energy: -185.267 Dist. restrs. and SS energy: 8.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2848.938505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.938505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.612269 (E_RNA) where: Base-Base interactions energy: -2011.372 where: short stacking energy: -866.538 Base-Backbone interact. energy: -1.292 local terms energy: -838.947946 where: bonds (distance) C4'-P energy: -143.586 bonds (distance) P-C4' energy: -150.573 flat angles C4'-P-C4' energy: -179.358 flat angles P-C4'-P energy: -108.137 tors. eta vs tors. theta energy: -257.293 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2820.027815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.027815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.337854 (E_RNA) where: Base-Base interactions energy: -1987.525 where: short stacking energy: -852.331 Base-Backbone interact. energy: -1.071 local terms energy: -834.741943 where: bonds (distance) C4'-P energy: -152.357 bonds (distance) P-C4' energy: -137.783 flat angles C4'-P-C4' energy: -174.562 flat angles P-C4'-P energy: -109.583 tors. eta vs tors. theta energy: -260.458 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2720.246808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.246808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.049064 (E_RNA) where: Base-Base interactions energy: -1927.341 where: short stacking energy: -837.296 Base-Backbone interact. energy: -2.765 local terms energy: -795.943186 where: bonds (distance) C4'-P energy: -137.398 bonds (distance) P-C4' energy: -139.160 flat angles C4'-P-C4' energy: -170.518 flat angles P-C4'-P energy: -100.328 tors. eta vs tors. theta energy: -248.539 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2677.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.000456 (E_RNA) where: Base-Base interactions energy: -1875.206 where: short stacking energy: -823.492 Base-Backbone interact. energy: -3.904 local terms energy: -801.890755 where: bonds (distance) C4'-P energy: -139.651 bonds (distance) P-C4' energy: -130.023 flat angles C4'-P-C4' energy: -174.383 flat angles P-C4'-P energy: -111.609 tors. eta vs tors. theta energy: -246.225 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2617.622225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.622225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.282396 (E_RNA) where: Base-Base interactions energy: -1853.288 where: short stacking energy: -770.353 Base-Backbone interact. energy: 0.071 local terms energy: -770.065104 where: bonds (distance) C4'-P energy: -120.547 bonds (distance) P-C4' energy: -140.409 flat angles C4'-P-C4' energy: -160.600 flat angles P-C4'-P energy: -109.185 tors. eta vs tors. theta energy: -239.323 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2525.360762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.360762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.150077 (E_RNA) where: Base-Base interactions energy: -1804.751 where: short stacking energy: -753.700 Base-Backbone interact. energy: -0.493 local terms energy: -723.905338 where: bonds (distance) C4'-P energy: -127.461 bonds (distance) P-C4' energy: -122.924 flat angles C4'-P-C4' energy: -150.659 flat angles P-C4'-P energy: -95.966 tors. eta vs tors. theta energy: -226.896 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2403.850848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.850848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.854712 (E_RNA) where: Base-Base interactions energy: -1711.324 where: short stacking energy: -718.073 Base-Backbone interact. energy: 1.968 local terms energy: -699.498725 where: bonds (distance) C4'-P energy: -127.479 bonds (distance) P-C4' energy: -133.436 flat angles C4'-P-C4' energy: -131.288 flat angles P-C4'-P energy: -99.883 tors. eta vs tors. theta energy: -207.413 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2315.631445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.631445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.242932 (E_RNA) where: Base-Base interactions energy: -1639.140 where: short stacking energy: -661.966 Base-Backbone interact. energy: -0.692 local terms energy: -680.410402 where: bonds (distance) C4'-P energy: -118.154 bonds (distance) P-C4' energy: -131.072 flat angles C4'-P-C4' energy: -149.995 flat angles P-C4'-P energy: -90.259 tors. eta vs tors. theta energy: -190.929 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2186.060410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.060410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.699698 (E_RNA) where: Base-Base interactions energy: -1536.301 where: short stacking energy: -654.291 Base-Backbone interact. energy: -0.871 local terms energy: -652.527903 where: bonds (distance) C4'-P energy: -112.843 bonds (distance) P-C4' energy: -112.229 flat angles C4'-P-C4' energy: -139.354 flat angles P-C4'-P energy: -93.703 tors. eta vs tors. theta energy: -194.400 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -2075.973194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.973194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.634429 (E_RNA) where: Base-Base interactions energy: -1465.945 where: short stacking energy: -603.025 Base-Backbone interact. energy: -1.773 local terms energy: -613.916329 where: bonds (distance) C4'-P energy: -104.305 bonds (distance) P-C4' energy: -103.874 flat angles C4'-P-C4' energy: -141.049 flat angles P-C4'-P energy: -97.120 tors. eta vs tors. theta energy: -167.570 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2857.333193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.333193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.704830 (E_RNA) where: Base-Base interactions energy: -1998.123 where: short stacking energy: -859.601 Base-Backbone interact. energy: -2.138 local terms energy: -859.444098 where: bonds (distance) C4'-P energy: -137.611 bonds (distance) P-C4' energy: -153.098 flat angles C4'-P-C4' energy: -180.621 flat angles P-C4'-P energy: -124.221 tors. eta vs tors. theta energy: -263.893 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2797.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.003864 (E_RNA) where: Base-Base interactions energy: -1965.679 where: short stacking energy: -838.183 Base-Backbone interact. energy: -4.726 local terms energy: -829.598457 where: bonds (distance) C4'-P energy: -128.845 bonds (distance) P-C4' energy: -162.160 flat angles C4'-P-C4' energy: -172.592 flat angles P-C4'-P energy: -109.288 tors. eta vs tors. theta energy: -256.713 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2767.875158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.875158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.334786 (E_RNA) where: Base-Base interactions energy: -1960.712 where: short stacking energy: -832.263 Base-Backbone interact. energy: -1.998 local terms energy: -808.623952 where: bonds (distance) C4'-P energy: -124.681 bonds (distance) P-C4' energy: -146.162 flat angles C4'-P-C4' energy: -174.272 flat angles P-C4'-P energy: -107.424 tors. eta vs tors. theta energy: -256.086 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2692.866193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.866193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.785800 (E_RNA) where: Base-Base interactions energy: -1906.439 where: short stacking energy: -827.754 Base-Backbone interact. energy: -2.170 local terms energy: -787.177030 where: bonds (distance) C4'-P energy: -125.890 bonds (distance) P-C4' energy: -133.594 flat angles C4'-P-C4' energy: -175.926 flat angles P-C4'-P energy: -109.142 tors. eta vs tors. theta energy: -242.625 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2615.084568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.084568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.190454 (E_RNA) where: Base-Base interactions energy: -1854.657 where: short stacking energy: -787.071 Base-Backbone interact. energy: -0.818 local terms energy: -764.715560 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -124.468 flat angles C4'-P-C4' energy: -167.183 flat angles P-C4'-P energy: -108.042 tors. eta vs tors. theta energy: -231.918 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2464.247406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.247406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.266129 (E_RNA) where: Base-Base interactions energy: -1731.448 where: short stacking energy: -727.871 Base-Backbone interact. energy: -1.332 local terms energy: -734.486831 where: bonds (distance) C4'-P energy: -126.588 bonds (distance) P-C4' energy: -129.298 flat angles C4'-P-C4' energy: -151.735 flat angles P-C4'-P energy: -109.259 tors. eta vs tors. theta energy: -217.607 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2386.908755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.908755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.401416 (E_RNA) where: Base-Base interactions energy: -1663.822 where: short stacking energy: -705.781 Base-Backbone interact. energy: -1.984 local terms energy: -729.595259 where: bonds (distance) C4'-P energy: -125.381 bonds (distance) P-C4' energy: -115.969 flat angles C4'-P-C4' energy: -154.209 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -230.336 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2308.089320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.089320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.072184 (E_RNA) where: Base-Base interactions energy: -1642.073 where: short stacking energy: -653.840 Base-Backbone interact. energy: -2.391 local terms energy: -668.608632 where: bonds (distance) C4'-P energy: -122.938 bonds (distance) P-C4' energy: -107.333 flat angles C4'-P-C4' energy: -157.094 flat angles P-C4'-P energy: -88.795 tors. eta vs tors. theta energy: -192.449 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2245.805916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.805916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.350713 (E_RNA) where: Base-Base interactions energy: -1618.028 where: short stacking energy: -655.081 Base-Backbone interact. energy: 0.369 local terms energy: -630.691605 where: bonds (distance) C4'-P energy: -122.136 bonds (distance) P-C4' energy: -116.564 flat angles C4'-P-C4' energy: -134.223 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -193.911 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -2012.522980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.522980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.909419 (E_RNA) where: Base-Base interactions energy: -1464.244 where: short stacking energy: -584.859 Base-Backbone interact. energy: 1.521 local terms energy: -558.186489 where: bonds (distance) C4'-P energy: -98.996 bonds (distance) P-C4' energy: -86.990 flat angles C4'-P-C4' energy: -119.512 flat angles P-C4'-P energy: -90.460 tors. eta vs tors. theta energy: -162.227 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: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2864.599758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.599758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.567387 (E_RNA) where: Base-Base interactions energy: -2034.416 where: short stacking energy: -881.916 Base-Backbone interact. energy: -0.772 local terms energy: -832.379705 where: bonds (distance) C4'-P energy: -137.273 bonds (distance) P-C4' energy: -138.498 flat angles C4'-P-C4' energy: -167.515 flat angles P-C4'-P energy: -128.373 tors. eta vs tors. theta energy: -260.721 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2815.826055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.826055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.071427 (E_RNA) where: Base-Base interactions energy: -1992.951 where: short stacking energy: -841.276 Base-Backbone interact. energy: -1.772 local terms energy: -823.348298 where: bonds (distance) C4'-P energy: -131.648 bonds (distance) P-C4' energy: -139.528 flat angles C4'-P-C4' energy: -177.627 flat angles P-C4'-P energy: -118.624 tors. eta vs tors. theta energy: -255.921 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2731.484039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.484039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.768121 (E_RNA) where: Base-Base interactions energy: -1917.326 where: short stacking energy: -806.964 Base-Backbone interact. energy: 0.388 local terms energy: -816.830632 where: bonds (distance) C4'-P energy: -140.003 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -177.302 flat angles P-C4'-P energy: -118.075 tors. eta vs tors. theta energy: -247.250 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2683.185776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.185776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.613505 (E_RNA) where: Base-Base interactions energy: -1887.945 where: short stacking energy: -797.344 Base-Backbone interact. energy: -2.997 local terms energy: -794.671466 where: bonds (distance) C4'-P energy: -133.992 bonds (distance) P-C4' energy: -130.262 flat angles C4'-P-C4' energy: -176.395 flat angles P-C4'-P energy: -112.423 tors. eta vs tors. theta energy: -241.600 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2613.816912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.816912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.483965 (E_RNA) where: Base-Base interactions energy: -1854.838 where: short stacking energy: -796.555 Base-Backbone interact. energy: -2.158 local terms energy: -762.487413 where: bonds (distance) C4'-P energy: -131.698 bonds (distance) P-C4' energy: -127.683 flat angles C4'-P-C4' energy: -163.834 flat angles P-C4'-P energy: -93.255 tors. eta vs tors. theta energy: -246.017 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2459.637342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.637342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.403738 (E_RNA) where: Base-Base interactions energy: -1746.483 where: short stacking energy: -756.795 Base-Backbone interact. energy: -3.852 local terms energy: -714.069184 where: bonds (distance) C4'-P energy: -103.458 bonds (distance) P-C4' energy: -126.616 flat angles C4'-P-C4' energy: -164.421 flat angles P-C4'-P energy: -101.032 tors. eta vs tors. theta energy: -218.542 Dist. restrs. and SS energy: 4.766 (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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2354.613420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.613420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.645385 (E_RNA) where: Base-Base interactions energy: -1663.846 where: short stacking energy: -677.522 Base-Backbone interact. energy: 0.655 local terms energy: -695.454076 where: bonds (distance) C4'-P energy: -115.053 bonds (distance) P-C4' energy: -135.459 flat angles C4'-P-C4' energy: -146.570 flat angles P-C4'-P energy: -100.652 tors. eta vs tors. theta energy: -197.720 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2268.015102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.015102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.485132 (E_RNA) where: Base-Base interactions energy: -1619.395 where: short stacking energy: -670.571 Base-Backbone interact. energy: -0.906 local terms energy: -652.183760 where: bonds (distance) C4'-P energy: -123.874 bonds (distance) P-C4' energy: -116.019 flat angles C4'-P-C4' energy: -141.399 flat angles P-C4'-P energy: -78.215 tors. eta vs tors. theta energy: -192.678 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2332.771068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.771068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.573253 (E_RNA) where: Base-Base interactions energy: -1663.306 where: short stacking energy: -674.870 Base-Backbone interact. energy: 3.662 local terms energy: -678.929833 where: bonds (distance) C4'-P energy: -115.320 bonds (distance) P-C4' energy: -122.788 flat angles C4'-P-C4' energy: -147.202 flat angles P-C4'-P energy: -88.872 tors. eta vs tors. theta energy: -204.747 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -2029.312479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.312479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.261453 (E_RNA) where: Base-Base interactions energy: -1456.271 where: short stacking energy: -600.045 Base-Backbone interact. energy: 1.479 local terms energy: -581.469158 where: bonds (distance) C4'-P energy: -120.976 bonds (distance) P-C4' energy: -105.472 flat angles C4'-P-C4' energy: -125.112 flat angles P-C4'-P energy: -68.086 tors. eta vs tors. theta energy: -161.823 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2852.369785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.369785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.886430 (E_RNA) where: Base-Base interactions energy: -2016.569 where: short stacking energy: -844.624 Base-Backbone interact. energy: -2.955 local terms energy: -834.362518 where: bonds (distance) C4'-P energy: -149.342 bonds (distance) P-C4' energy: -152.352 flat angles C4'-P-C4' energy: -174.878 flat angles P-C4'-P energy: -102.076 tors. eta vs tors. theta energy: -255.714 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: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2818.432554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.432554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.217667 (E_RNA) where: Base-Base interactions energy: -1977.186 where: short stacking energy: -835.481 Base-Backbone interact. energy: -1.690 local terms energy: -841.341415 where: bonds (distance) C4'-P energy: -139.193 bonds (distance) P-C4' energy: -155.674 flat angles C4'-P-C4' energy: -171.238 flat angles P-C4'-P energy: -119.775 tors. eta vs tors. theta energy: -255.461 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2719.097391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.097391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.621805 (E_RNA) where: Base-Base interactions energy: -1928.124 where: short stacking energy: -815.963 Base-Backbone interact. energy: -2.102 local terms energy: -794.396070 where: bonds (distance) C4'-P energy: -122.569 bonds (distance) P-C4' energy: -149.303 flat angles C4'-P-C4' energy: -159.675 flat angles P-C4'-P energy: -120.043 tors. eta vs tors. theta energy: -242.806 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2637.706901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.706901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.770035 (E_RNA) where: Base-Base interactions energy: -1860.535 where: short stacking energy: -805.483 Base-Backbone interact. energy: -3.307 local terms energy: -777.928907 where: bonds (distance) C4'-P energy: -118.524 bonds (distance) P-C4' energy: -145.939 flat angles C4'-P-C4' energy: -166.627 flat angles P-C4'-P energy: -102.692 tors. eta vs tors. theta energy: -244.147 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2599.048721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.048721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.218158 (E_RNA) where: Base-Base interactions energy: -1828.741 where: short stacking energy: -764.238 Base-Backbone interact. energy: -1.477 local terms energy: -775.000526 where: bonds (distance) C4'-P energy: -138.252 bonds (distance) P-C4' energy: -139.577 flat angles C4'-P-C4' energy: -154.913 flat angles P-C4'-P energy: -116.072 tors. eta vs tors. theta energy: -226.187 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2500.411723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.411723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.637901 (E_RNA) where: Base-Base interactions energy: -1783.254 where: short stacking energy: -741.681 Base-Backbone interact. energy: -3.446 local terms energy: -719.938007 where: bonds (distance) C4'-P energy: -128.355 bonds (distance) P-C4' energy: -123.316 flat angles C4'-P-C4' energy: -145.358 flat angles P-C4'-P energy: -102.954 tors. eta vs tors. theta energy: -219.955 Dist. restrs. and SS energy: 6.226 (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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2390.729623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.729623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.794394 (E_RNA) where: Base-Base interactions energy: -1690.495 where: short stacking energy: -706.704 Base-Backbone interact. energy: -2.357 local terms energy: -702.941857 where: bonds (distance) C4'-P energy: -123.183 bonds (distance) P-C4' energy: -120.027 flat angles C4'-P-C4' energy: -156.575 flat angles P-C4'-P energy: -95.718 tors. eta vs tors. theta energy: -207.438 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2281.131651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.131651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.079194 (E_RNA) where: Base-Base interactions energy: -1634.399 where: short stacking energy: -675.326 Base-Backbone interact. energy: 0.024 local terms energy: -650.704125 where: bonds (distance) C4'-P energy: -94.040 bonds (distance) P-C4' energy: -113.997 flat angles C4'-P-C4' energy: -135.225 flat angles P-C4'-P energy: -94.445 tors. eta vs tors. theta energy: -212.997 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2306.506466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.506466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.257564 (E_RNA) where: Base-Base interactions energy: -1629.413 where: short stacking energy: -655.282 Base-Backbone interact. energy: 0.158 local terms energy: -683.002943 where: bonds (distance) C4'-P energy: -127.499 bonds (distance) P-C4' energy: -116.290 flat angles C4'-P-C4' energy: -145.743 flat angles P-C4'-P energy: -96.602 tors. eta vs tors. theta energy: -196.869 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -2112.103497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.103497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.146578 (E_RNA) where: Base-Base interactions energy: -1518.510 where: short stacking energy: -616.819 Base-Backbone interact. energy: -3.882 local terms energy: -600.755160 where: bonds (distance) C4'-P energy: -89.151 bonds (distance) P-C4' energy: -114.116 flat angles C4'-P-C4' energy: -141.229 flat angles P-C4'-P energy: -80.817 tors. eta vs tors. theta energy: -175.442 Dist. restrs. and SS energy: 11.043 (S_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: 279 Temperature: 0.900000 Total energy: -2865.092588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.092588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.589333 (E_RNA) where: Base-Base interactions energy: -2011.707 where: short stacking energy: -865.281 Base-Backbone interact. energy: -2.466 local terms energy: -854.416525 where: bonds (distance) C4'-P energy: -152.101 bonds (distance) P-C4' energy: -146.681 flat angles C4'-P-C4' energy: -173.974 flat angles P-C4'-P energy: -124.099 tors. eta vs tors. theta energy: -257.561 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2821.017366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.017366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.308394 (E_RNA) where: Base-Base interactions energy: -1973.227 where: short stacking energy: -849.674 Base-Backbone interact. energy: -3.100 local terms energy: -846.980739 where: bonds (distance) C4'-P energy: -150.262 bonds (distance) P-C4' energy: -149.331 flat angles C4'-P-C4' energy: -172.453 flat angles P-C4'-P energy: -115.357 tors. eta vs tors. theta energy: -259.578 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2711.023482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.023482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.554077 (E_RNA) where: Base-Base interactions energy: -1896.632 where: short stacking energy: -810.250 Base-Backbone interact. energy: -1.184 local terms energy: -815.738589 where: bonds (distance) C4'-P energy: -136.106 bonds (distance) P-C4' energy: -147.991 flat angles C4'-P-C4' energy: -162.624 flat angles P-C4'-P energy: -114.590 tors. eta vs tors. theta energy: -254.428 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2662.907634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.907634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.692623 (E_RNA) where: Base-Base interactions energy: -1885.498 where: short stacking energy: -820.674 Base-Backbone interact. energy: -1.487 local terms energy: -778.707464 where: bonds (distance) C4'-P energy: -124.771 bonds (distance) P-C4' energy: -137.700 flat angles C4'-P-C4' energy: -167.423 flat angles P-C4'-P energy: -98.105 tors. eta vs tors. theta energy: -250.708 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2623.830552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.830552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.569667 (E_RNA) where: Base-Base interactions energy: -1885.379 where: short stacking energy: -797.930 Base-Backbone interact. energy: 1.985 local terms energy: -746.175994 where: bonds (distance) C4'-P energy: -114.709 bonds (distance) P-C4' energy: -133.136 flat angles C4'-P-C4' energy: -164.918 flat angles P-C4'-P energy: -86.659 tors. eta vs tors. theta energy: -246.754 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2492.076250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.076250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.593035 (E_RNA) where: Base-Base interactions energy: -1754.154 where: short stacking energy: -731.797 Base-Backbone interact. energy: -0.979 local terms energy: -739.459987 where: bonds (distance) C4'-P energy: -138.830 bonds (distance) P-C4' energy: -125.625 flat angles C4'-P-C4' energy: -165.556 flat angles P-C4'-P energy: -86.890 tors. eta vs tors. theta energy: -222.560 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2371.295376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.295376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.311270 (E_RNA) where: Base-Base interactions energy: -1680.795 where: short stacking energy: -715.149 Base-Backbone interact. energy: -0.811 local terms energy: -692.704547 where: bonds (distance) C4'-P energy: -124.462 bonds (distance) P-C4' energy: -110.922 flat angles C4'-P-C4' energy: -150.853 flat angles P-C4'-P energy: -91.809 tors. eta vs tors. theta energy: -214.658 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2311.220736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.220736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.587188 (E_RNA) where: Base-Base interactions energy: -1661.099 where: short stacking energy: -682.536 Base-Backbone interact. energy: -0.783 local terms energy: -654.705048 where: bonds (distance) C4'-P energy: -115.156 bonds (distance) P-C4' energy: -108.283 flat angles C4'-P-C4' energy: -131.193 flat angles P-C4'-P energy: -92.200 tors. eta vs tors. theta energy: -207.873 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2227.902353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.902353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.570371 (E_RNA) where: Base-Base interactions energy: -1583.939 where: short stacking energy: -675.589 Base-Backbone interact. energy: -1.974 local terms energy: -646.657366 where: bonds (distance) C4'-P energy: -96.561 bonds (distance) P-C4' energy: -123.049 flat angles C4'-P-C4' energy: -135.174 flat angles P-C4'-P energy: -98.009 tors. eta vs tors. theta energy: -193.863 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: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -2149.739068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.739068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.457535 (E_RNA) where: Base-Base interactions energy: -1519.861 where: short stacking energy: -621.552 Base-Backbone interact. energy: 0.142 local terms energy: -634.738375 where: bonds (distance) C4'-P energy: -113.227 bonds (distance) P-C4' energy: -107.322 flat angles C4'-P-C4' energy: -148.623 flat angles P-C4'-P energy: -86.498 tors. eta vs tors. theta energy: -179.070 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2871.885636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.885636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.938090 (E_RNA) where: Base-Base interactions energy: -2036.975 where: short stacking energy: -848.446 Base-Backbone interact. energy: -1.864 local terms energy: -835.098505 where: bonds (distance) C4'-P energy: -155.514 bonds (distance) P-C4' energy: -132.224 flat angles C4'-P-C4' energy: -174.372 flat angles P-C4'-P energy: -114.958 tors. eta vs tors. theta energy: -258.032 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2794.109707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.109707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.678775 (E_RNA) where: Base-Base interactions energy: -1946.697 where: short stacking energy: -836.358 Base-Backbone interact. energy: -2.944 local terms energy: -848.037694 where: bonds (distance) C4'-P energy: -136.283 bonds (distance) P-C4' energy: -164.782 flat angles C4'-P-C4' energy: -166.701 flat angles P-C4'-P energy: -118.175 tors. eta vs tors. theta energy: -262.096 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2705.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.410213 (E_RNA) where: Base-Base interactions energy: -1908.417 where: short stacking energy: -802.430 Base-Backbone interact. energy: -1.828 local terms energy: -799.165454 where: bonds (distance) C4'-P energy: -155.074 bonds (distance) P-C4' energy: -142.535 flat angles C4'-P-C4' energy: -154.679 flat angles P-C4'-P energy: -103.881 tors. eta vs tors. theta energy: -242.996 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2643.665296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.665296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.775612 (E_RNA) where: Base-Base interactions energy: -1866.041 where: short stacking energy: -793.136 Base-Backbone interact. energy: -3.137 local terms energy: -779.597229 where: bonds (distance) C4'-P energy: -130.681 bonds (distance) P-C4' energy: -142.405 flat angles C4'-P-C4' energy: -162.259 flat angles P-C4'-P energy: -102.686 tors. eta vs tors. theta energy: -241.566 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2615.734740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.734740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.197891 (E_RNA) where: Base-Base interactions energy: -1854.435 where: short stacking energy: -783.492 Base-Backbone interact. energy: -1.089 local terms energy: -766.674134 where: bonds (distance) C4'-P energy: -126.525 bonds (distance) P-C4' energy: -137.314 flat angles C4'-P-C4' energy: -161.003 flat angles P-C4'-P energy: -115.866 tors. eta vs tors. theta energy: -225.966 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2521.306131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.306131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.759671 (E_RNA) where: Base-Base interactions energy: -1774.899 where: short stacking energy: -752.428 Base-Backbone interact. energy: -5.365 local terms energy: -744.494839 where: bonds (distance) C4'-P energy: -137.789 bonds (distance) P-C4' energy: -118.247 flat angles C4'-P-C4' energy: -160.275 flat angles P-C4'-P energy: -97.832 tors. eta vs tors. theta energy: -230.350 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2453.674620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.674620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.149444 (E_RNA) where: Base-Base interactions energy: -1756.136 where: short stacking energy: -725.347 Base-Backbone interact. energy: 1.544 local terms energy: -704.557605 where: bonds (distance) C4'-P energy: -102.095 bonds (distance) P-C4' energy: -118.513 flat angles C4'-P-C4' energy: -157.575 flat angles P-C4'-P energy: -99.938 tors. eta vs tors. theta energy: -226.437 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2265.747465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.747465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.889130 (E_RNA) where: Base-Base interactions energy: -1606.112 where: short stacking energy: -686.749 Base-Backbone interact. energy: 0.063 local terms energy: -666.839938 where: bonds (distance) C4'-P energy: -129.009 bonds (distance) P-C4' energy: -124.142 flat angles C4'-P-C4' energy: -135.922 flat angles P-C4'-P energy: -76.240 tors. eta vs tors. theta energy: -201.527 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2211.496841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.496841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.417561 (E_RNA) where: Base-Base interactions energy: -1546.556 where: short stacking energy: -662.955 Base-Backbone interact. energy: -1.096 local terms energy: -670.766457 where: bonds (distance) C4'-P energy: -124.133 bonds (distance) P-C4' energy: -114.753 flat angles C4'-P-C4' energy: -134.593 flat angles P-C4'-P energy: -100.532 tors. eta vs tors. theta energy: -196.755 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -2088.341407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.341407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.802681 (E_RNA) where: Base-Base interactions energy: -1489.087 where: short stacking energy: -632.699 Base-Backbone interact. energy: 4.074 local terms energy: -609.789798 where: bonds (distance) C4'-P energy: -101.829 bonds (distance) P-C4' energy: -126.405 flat angles C4'-P-C4' energy: -143.157 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -175.237 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2882.999115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.999115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.682750 (E_RNA) where: Base-Base interactions energy: -2031.502 where: short stacking energy: -853.927 Base-Backbone interact. energy: -1.402 local terms energy: -852.778589 where: bonds (distance) C4'-P energy: -153.750 bonds (distance) P-C4' energy: -146.218 flat angles C4'-P-C4' energy: -172.811 flat angles P-C4'-P energy: -115.140 tors. eta vs tors. theta energy: -264.860 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2788.050567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.050567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.657635 (E_RNA) where: Base-Base interactions energy: -1965.072 where: short stacking energy: -847.602 Base-Backbone interact. energy: -2.452 local terms energy: -822.133210 where: bonds (distance) C4'-P energy: -140.113 bonds (distance) P-C4' energy: -136.890 flat angles C4'-P-C4' energy: -174.380 flat angles P-C4'-P energy: -116.050 tors. eta vs tors. theta energy: -254.701 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2760.015933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.015933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.350006 (E_RNA) where: Base-Base interactions energy: -1959.759 where: short stacking energy: -839.994 Base-Backbone interact. energy: -2.441 local terms energy: -802.150019 where: bonds (distance) C4'-P energy: -130.080 bonds (distance) P-C4' energy: -130.712 flat angles C4'-P-C4' energy: -168.911 flat angles P-C4'-P energy: -116.076 tors. eta vs tors. theta energy: -256.371 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2666.520363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.520363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.482612 (E_RNA) where: Base-Base interactions energy: -1893.967 where: short stacking energy: -793.580 Base-Backbone interact. energy: -1.631 local terms energy: -773.884269 where: bonds (distance) C4'-P energy: -117.885 bonds (distance) P-C4' energy: -150.336 flat angles C4'-P-C4' energy: -159.915 flat angles P-C4'-P energy: -104.994 tors. eta vs tors. theta energy: -240.755 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2566.427392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.427392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.909483 (E_RNA) where: Base-Base interactions energy: -1795.410 where: short stacking energy: -764.100 Base-Backbone interact. energy: -1.315 local terms energy: -775.183722 where: bonds (distance) C4'-P energy: -138.060 bonds (distance) P-C4' energy: -118.603 flat angles C4'-P-C4' energy: -152.652 flat angles P-C4'-P energy: -111.617 tors. eta vs tors. theta energy: -254.251 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2490.586552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.586552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.496501 (E_RNA) where: Base-Base interactions energy: -1774.071 where: short stacking energy: -734.801 Base-Backbone interact. energy: 0.232 local terms energy: -718.657712 where: bonds (distance) C4'-P energy: -124.027 bonds (distance) P-C4' energy: -118.004 flat angles C4'-P-C4' energy: -148.366 flat angles P-C4'-P energy: -106.691 tors. eta vs tors. theta energy: -221.570 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2446.294916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.294916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.056892 (E_RNA) where: Base-Base interactions energy: -1707.961 where: short stacking energy: -716.190 Base-Backbone interact. energy: -1.394 local terms energy: -743.701224 where: bonds (distance) C4'-P energy: -129.827 bonds (distance) P-C4' energy: -135.316 flat angles C4'-P-C4' energy: -145.181 flat angles P-C4'-P energy: -114.840 tors. eta vs tors. theta energy: -218.537 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2284.115895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.115895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.421430 (E_RNA) where: Base-Base interactions energy: -1639.231 where: short stacking energy: -676.462 Base-Backbone interact. energy: -3.288 local terms energy: -644.902266 where: bonds (distance) C4'-P energy: -106.528 bonds (distance) P-C4' energy: -107.156 flat angles C4'-P-C4' energy: -143.896 flat angles P-C4'-P energy: -90.883 tors. eta vs tors. theta energy: -196.440 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: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2229.945481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.945481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.820285 (E_RNA) where: Base-Base interactions energy: -1605.309 where: short stacking energy: -647.744 Base-Backbone interact. energy: -2.264 local terms energy: -628.247831 where: bonds (distance) C4'-P energy: -128.153 bonds (distance) P-C4' energy: -98.062 flat angles C4'-P-C4' energy: -126.121 flat angles P-C4'-P energy: -82.731 tors. eta vs tors. theta energy: -193.181 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -2155.851630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.243869 (E_RNA) where: Base-Base interactions energy: -1561.203 where: short stacking energy: -639.722 Base-Backbone interact. energy: 6.276 local terms energy: -609.317303 where: bonds (distance) C4'-P energy: -91.943 bonds (distance) P-C4' energy: -111.620 flat angles C4'-P-C4' energy: -143.645 flat angles P-C4'-P energy: -82.407 tors. eta vs tors. theta energy: -179.703 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2902.097358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.097358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.634007 (E_RNA) where: Base-Base interactions energy: -2045.415 where: short stacking energy: -874.944 Base-Backbone interact. energy: 0.322 local terms energy: -859.541018 where: bonds (distance) C4'-P energy: -150.396 bonds (distance) P-C4' energy: -153.237 flat angles C4'-P-C4' energy: -170.877 flat angles P-C4'-P energy: -123.017 tors. eta vs tors. theta energy: -262.014 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: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2793.746915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.746915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.139888 (E_RNA) where: Base-Base interactions energy: -1976.152 where: short stacking energy: -844.059 Base-Backbone interact. energy: -0.132 local terms energy: -820.856202 where: bonds (distance) C4'-P energy: -141.922 bonds (distance) P-C4' energy: -138.174 flat angles C4'-P-C4' energy: -173.707 flat angles P-C4'-P energy: -115.654 tors. eta vs tors. theta energy: -251.399 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2732.196382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.196382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.800255 (E_RNA) where: Base-Base interactions energy: -1972.062 where: short stacking energy: -843.356 Base-Backbone interact. energy: -4.183 local terms energy: -760.555410 where: bonds (distance) C4'-P energy: -120.938 bonds (distance) P-C4' energy: -125.058 flat angles C4'-P-C4' energy: -166.716 flat angles P-C4'-P energy: -98.910 tors. eta vs tors. theta energy: -248.932 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2668.681113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.681113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.920743 (E_RNA) where: Base-Base interactions energy: -1893.409 where: short stacking energy: -795.377 Base-Backbone interact. energy: -1.888 local terms energy: -778.624286 where: bonds (distance) C4'-P energy: -142.753 bonds (distance) P-C4' energy: -125.969 flat angles C4'-P-C4' energy: -169.172 flat angles P-C4'-P energy: -91.244 tors. eta vs tors. theta energy: -249.486 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2592.717816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.717816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.862203 (E_RNA) where: Base-Base interactions energy: -1815.419 where: short stacking energy: -779.631 Base-Backbone interact. energy: -2.249 local terms energy: -782.194046 where: bonds (distance) C4'-P energy: -130.008 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -157.381 flat angles P-C4'-P energy: -109.030 tors. eta vs tors. theta energy: -246.117 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2473.926346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.926346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.431501 (E_RNA) where: Base-Base interactions energy: -1761.809 where: short stacking energy: -759.108 Base-Backbone interact. energy: -1.812 local terms energy: -712.809853 where: bonds (distance) C4'-P energy: -120.834 bonds (distance) P-C4' energy: -121.502 flat angles C4'-P-C4' energy: -146.918 flat angles P-C4'-P energy: -97.490 tors. eta vs tors. theta energy: -226.066 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2418.411091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.411091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.836882 (E_RNA) where: Base-Base interactions energy: -1717.399 where: short stacking energy: -709.408 Base-Backbone interact. energy: -2.954 local terms energy: -706.483805 where: bonds (distance) C4'-P energy: -116.734 bonds (distance) P-C4' energy: -143.172 flat angles C4'-P-C4' energy: -140.234 flat angles P-C4'-P energy: -97.209 tors. eta vs tors. theta energy: -209.134 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2295.370552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.954063 (E_RNA) where: Base-Base interactions energy: -1639.204 where: short stacking energy: -674.256 Base-Backbone interact. energy: -3.504 local terms energy: -655.245647 where: bonds (distance) C4'-P energy: -128.300 bonds (distance) P-C4' energy: -98.722 flat angles C4'-P-C4' energy: -128.148 flat angles P-C4'-P energy: -104.052 tors. eta vs tors. theta energy: -196.023 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2232.926342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.926342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.965157 (E_RNA) where: Base-Base interactions energy: -1569.581 where: short stacking energy: -650.486 Base-Backbone interact. energy: 0.775 local terms energy: -674.158952 where: bonds (distance) C4'-P energy: -110.399 bonds (distance) P-C4' energy: -132.660 flat angles C4'-P-C4' energy: -149.384 flat angles P-C4'-P energy: -86.099 tors. eta vs tors. theta energy: -195.616 Dist. restrs. and SS energy: 10.039 (S_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: 282 Temperature: 1.350000 Total energy: -2113.979929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.979929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.466596 (E_RNA) where: Base-Base interactions energy: -1460.238 where: short stacking energy: -607.308 Base-Backbone interact. energy: -0.137 local terms energy: -660.092348 where: bonds (distance) C4'-P energy: -115.880 bonds (distance) P-C4' energy: -129.777 flat angles C4'-P-C4' energy: -131.043 flat angles P-C4'-P energy: -89.032 tors. eta vs tors. theta energy: -194.360 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2862.917854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.917854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.076057 (E_RNA) where: Base-Base interactions energy: -2020.652 where: short stacking energy: -859.726 Base-Backbone interact. energy: -2.324 local terms energy: -843.100299 where: bonds (distance) C4'-P energy: -147.972 bonds (distance) P-C4' energy: -135.515 flat angles C4'-P-C4' energy: -177.681 flat angles P-C4'-P energy: -115.684 tors. eta vs tors. theta energy: -266.250 Dist. restrs. and SS energy: 3.158 (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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2780.881678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.881678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.699607 (E_RNA) where: Base-Base interactions energy: -1943.380 where: short stacking energy: -835.681 Base-Backbone interact. energy: -2.582 local terms energy: -837.738228 where: bonds (distance) C4'-P energy: -156.035 bonds (distance) P-C4' energy: -143.770 flat angles C4'-P-C4' energy: -167.904 flat angles P-C4'-P energy: -120.968 tors. eta vs tors. theta energy: -249.061 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2745.915562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.915562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.080613 (E_RNA) where: Base-Base interactions energy: -1954.907 where: short stacking energy: -824.545 Base-Backbone interact. energy: -4.417 local terms energy: -789.756114 where: bonds (distance) C4'-P energy: -136.510 bonds (distance) P-C4' energy: -142.892 flat angles C4'-P-C4' energy: -171.571 flat angles P-C4'-P energy: -91.448 tors. eta vs tors. theta energy: -247.335 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2670.360379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.360379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.976186 (E_RNA) where: Base-Base interactions energy: -1874.922 where: short stacking energy: -802.410 Base-Backbone interact. energy: -0.734 local terms energy: -801.320359 where: bonds (distance) C4'-P energy: -132.658 bonds (distance) P-C4' energy: -158.407 flat angles C4'-P-C4' energy: -161.434 flat angles P-C4'-P energy: -103.958 tors. eta vs tors. theta energy: -244.864 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2630.109310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.109310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.351559 (E_RNA) where: Base-Base interactions energy: -1832.117 where: short stacking energy: -784.180 Base-Backbone interact. energy: -1.529 local terms energy: -802.706177 where: bonds (distance) C4'-P energy: -137.313 bonds (distance) P-C4' energy: -146.015 flat angles C4'-P-C4' energy: -161.288 flat angles P-C4'-P energy: -118.113 tors. eta vs tors. theta energy: -239.977 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2479.250391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.250391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.873654 (E_RNA) where: Base-Base interactions energy: -1768.132 where: short stacking energy: -738.629 Base-Backbone interact. energy: -1.656 local terms energy: -713.085441 where: bonds (distance) C4'-P energy: -109.527 bonds (distance) P-C4' energy: -137.545 flat angles C4'-P-C4' energy: -154.707 flat angles P-C4'-P energy: -99.821 tors. eta vs tors. theta energy: -211.486 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2436.196017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.196017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.354694 (E_RNA) where: Base-Base interactions energy: -1738.407 where: short stacking energy: -733.697 Base-Backbone interact. energy: -1.068 local terms energy: -705.879653 where: bonds (distance) C4'-P energy: -127.513 bonds (distance) P-C4' energy: -108.583 flat angles C4'-P-C4' energy: -149.613 flat angles P-C4'-P energy: -101.367 tors. eta vs tors. theta energy: -218.803 Dist. restrs. and SS energy: 9.159 (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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2314.829865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.829865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.140154 (E_RNA) where: Base-Base interactions energy: -1676.108 where: short stacking energy: -697.842 Base-Backbone interact. energy: 1.417 local terms energy: -644.449031 where: bonds (distance) C4'-P energy: -103.458 bonds (distance) P-C4' energy: -115.604 flat angles C4'-P-C4' energy: -142.258 flat angles P-C4'-P energy: -85.050 tors. eta vs tors. theta energy: -198.079 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2213.453931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.453931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.284312 (E_RNA) where: Base-Base interactions energy: -1580.483 where: short stacking energy: -645.943 Base-Backbone interact. energy: 5.854 local terms energy: -641.655379 where: bonds (distance) C4'-P energy: -118.845 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -135.413 flat angles P-C4'-P energy: -91.371 tors. eta vs tors. theta energy: -181.287 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -2203.189025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.189025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.291783 (E_RNA) where: Base-Base interactions energy: -1546.560 where: short stacking energy: -638.271 Base-Backbone interact. energy: -2.366 local terms energy: -664.365424 where: bonds (distance) C4'-P energy: -124.374 bonds (distance) P-C4' energy: -117.397 flat angles C4'-P-C4' energy: -131.366 flat angles P-C4'-P energy: -99.327 tors. eta vs tors. theta energy: -191.902 Dist. restrs. and SS energy: 10.103 (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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2905.316212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.316212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.783588 (E_RNA) where: Base-Base interactions energy: -2060.420 where: short stacking energy: -900.195 Base-Backbone interact. energy: -0.659 local terms energy: -847.704232 where: bonds (distance) C4'-P energy: -137.497 bonds (distance) P-C4' energy: -146.291 flat angles C4'-P-C4' energy: -180.534 flat angles P-C4'-P energy: -111.663 tors. eta vs tors. theta energy: -271.719 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2817.113484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.113484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.478163 (E_RNA) where: Base-Base interactions energy: -1984.765 where: short stacking energy: -858.423 Base-Backbone interact. energy: -3.886 local terms energy: -831.827365 where: bonds (distance) C4'-P energy: -149.809 bonds (distance) P-C4' energy: -127.167 flat angles C4'-P-C4' energy: -180.230 flat angles P-C4'-P energy: -110.528 tors. eta vs tors. theta energy: -264.094 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2744.130474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.130474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.724092 (E_RNA) where: Base-Base interactions energy: -1945.692 where: short stacking energy: -833.869 Base-Backbone interact. energy: 1.450 local terms energy: -804.482363 where: bonds (distance) C4'-P energy: -133.977 bonds (distance) P-C4' energy: -133.977 flat angles C4'-P-C4' energy: -171.794 flat angles P-C4'-P energy: -114.262 tors. eta vs tors. theta energy: -250.472 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2680.055006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.055006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.529074 (E_RNA) where: Base-Base interactions energy: -1902.093 where: short stacking energy: -812.984 Base-Backbone interact. energy: -1.491 local terms energy: -781.944339 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -136.334 flat angles C4'-P-C4' energy: -166.802 flat angles P-C4'-P energy: -115.367 tors. eta vs tors. theta energy: -243.686 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2571.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.916879 (E_RNA) where: Base-Base interactions energy: -1842.237 where: short stacking energy: -777.748 Base-Backbone interact. energy: -0.087 local terms energy: -732.593214 where: bonds (distance) C4'-P energy: -103.205 bonds (distance) P-C4' energy: -135.020 flat angles C4'-P-C4' energy: -162.939 flat angles P-C4'-P energy: -97.265 tors. eta vs tors. theta energy: -234.164 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2474.609969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.609969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.425011 (E_RNA) where: Base-Base interactions energy: -1757.084 where: short stacking energy: -731.629 Base-Backbone interact. energy: -2.618 local terms energy: -719.723191 where: bonds (distance) C4'-P energy: -122.202 bonds (distance) P-C4' energy: -127.557 flat angles C4'-P-C4' energy: -159.328 flat angles P-C4'-P energy: -93.708 tors. eta vs tors. theta energy: -216.928 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2397.135798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.135798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.255553 (E_RNA) where: Base-Base interactions energy: -1722.645 where: short stacking energy: -714.304 Base-Backbone interact. energy: -2.262 local terms energy: -676.348376 where: bonds (distance) C4'-P energy: -129.901 bonds (distance) P-C4' energy: -105.611 flat angles C4'-P-C4' energy: -140.526 flat angles P-C4'-P energy: -81.701 tors. eta vs tors. theta energy: -218.609 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2282.269054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.269054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.980728 (E_RNA) where: Base-Base interactions energy: -1618.208 where: short stacking energy: -689.209 Base-Backbone interact. energy: 3.647 local terms energy: -674.419690 where: bonds (distance) C4'-P energy: -129.088 bonds (distance) P-C4' energy: -109.566 flat angles C4'-P-C4' energy: -144.267 flat angles P-C4'-P energy: -82.692 tors. eta vs tors. theta energy: -208.806 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2169.616763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.616763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.758362 (E_RNA) where: Base-Base interactions energy: -1543.024 where: short stacking energy: -648.144 Base-Backbone interact. energy: -1.613 local terms energy: -629.121929 where: bonds (distance) C4'-P energy: -94.906 bonds (distance) P-C4' energy: -124.465 flat angles C4'-P-C4' energy: -139.574 flat angles P-C4'-P energy: -85.082 tors. eta vs tors. theta energy: -185.095 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -2178.345228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.345228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.825952 (E_RNA) where: Base-Base interactions energy: -1544.471 where: short stacking energy: -616.570 Base-Backbone interact. energy: -2.403 local terms energy: -635.952129 where: bonds (distance) C4'-P energy: -116.418 bonds (distance) P-C4' energy: -132.573 flat angles C4'-P-C4' energy: -140.355 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -180.400 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2873.994144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.994144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.869970 (E_RNA) where: Base-Base interactions energy: -2015.933 where: short stacking energy: -871.334 Base-Backbone interact. energy: -2.764 local terms energy: -858.173290 where: bonds (distance) C4'-P energy: -136.053 bonds (distance) P-C4' energy: -150.744 flat angles C4'-P-C4' energy: -175.829 flat angles P-C4'-P energy: -128.754 tors. eta vs tors. theta energy: -266.793 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: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2788.204473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.204473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.514258 (E_RNA) where: Base-Base interactions energy: -1968.072 where: short stacking energy: -859.648 Base-Backbone interact. energy: -6.626 local terms energy: -815.816355 where: bonds (distance) C4'-P energy: -137.324 bonds (distance) P-C4' energy: -142.116 flat angles C4'-P-C4' energy: -175.091 flat angles P-C4'-P energy: -107.263 tors. eta vs tors. theta energy: -254.022 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2761.821487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.821487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.794644 (E_RNA) where: Base-Base interactions energy: -1955.234 where: short stacking energy: -819.337 Base-Backbone interact. energy: -2.514 local terms energy: -808.046820 where: bonds (distance) C4'-P energy: -140.098 bonds (distance) P-C4' energy: -141.767 flat angles C4'-P-C4' energy: -171.228 flat angles P-C4'-P energy: -110.957 tors. eta vs tors. theta energy: -243.996 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2657.742110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.742110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.075077 (E_RNA) where: Base-Base interactions energy: -1862.898 where: short stacking energy: -790.922 Base-Backbone interact. energy: -2.334 local terms energy: -798.842262 where: bonds (distance) C4'-P energy: -142.621 bonds (distance) P-C4' energy: -135.633 flat angles C4'-P-C4' energy: -154.934 flat angles P-C4'-P energy: -114.609 tors. eta vs tors. theta energy: -251.045 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: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2612.315843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.323585 (E_RNA) where: Base-Base interactions energy: -1856.696 where: short stacking energy: -804.109 Base-Backbone interact. energy: 0.930 local terms energy: -759.558332 where: bonds (distance) C4'-P energy: -113.604 bonds (distance) P-C4' energy: -127.935 flat angles C4'-P-C4' energy: -165.267 flat angles P-C4'-P energy: -106.300 tors. eta vs tors. theta energy: -246.452 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2511.604491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.604491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.334634 (E_RNA) where: Base-Base interactions energy: -1778.221 where: short stacking energy: -770.633 Base-Backbone interact. energy: -2.307 local terms energy: -734.807197 where: bonds (distance) C4'-P energy: -117.103 bonds (distance) P-C4' energy: -123.284 flat angles C4'-P-C4' energy: -169.515 flat angles P-C4'-P energy: -100.000 tors. eta vs tors. theta energy: -224.904 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2396.858356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.858356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.637816 (E_RNA) where: Base-Base interactions energy: -1731.084 where: short stacking energy: -713.058 Base-Backbone interact. energy: -0.160 local terms energy: -669.394289 where: bonds (distance) C4'-P energy: -114.738 bonds (distance) P-C4' energy: -111.760 flat angles C4'-P-C4' energy: -140.605 flat angles P-C4'-P energy: -81.563 tors. eta vs tors. theta energy: -220.728 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2255.108049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.108049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.171494 (E_RNA) where: Base-Base interactions energy: -1578.278 where: short stacking energy: -657.787 Base-Backbone interact. energy: -2.580 local terms energy: -680.313633 where: bonds (distance) C4'-P energy: -100.652 bonds (distance) P-C4' energy: -139.422 flat angles C4'-P-C4' energy: -153.436 flat angles P-C4'-P energy: -85.895 tors. eta vs tors. theta energy: -200.909 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2188.815733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.815733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.056418 (E_RNA) where: Base-Base interactions energy: -1558.857 where: short stacking energy: -642.986 Base-Backbone interact. energy: -1.092 local terms energy: -632.107422 where: bonds (distance) C4'-P energy: -112.865 bonds (distance) P-C4' energy: -97.543 flat angles C4'-P-C4' energy: -148.175 flat angles P-C4'-P energy: -88.454 tors. eta vs tors. theta energy: -185.071 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -2154.464600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.464600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.510485 (E_RNA) where: Base-Base interactions energy: -1515.125 where: short stacking energy: -625.161 Base-Backbone interact. energy: -1.655 local terms energy: -645.730487 where: bonds (distance) C4'-P energy: -115.583 bonds (distance) P-C4' energy: -129.211 flat angles C4'-P-C4' energy: -127.579 flat angles P-C4'-P energy: -89.897 tors. eta vs tors. theta energy: -183.461 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2873.793786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.793786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.164383 (E_RNA) where: Base-Base interactions energy: -2000.091 where: short stacking energy: -865.776 Base-Backbone interact. energy: -1.973 local terms energy: -874.100502 where: bonds (distance) C4'-P energy: -146.048 bonds (distance) P-C4' energy: -152.997 flat angles C4'-P-C4' energy: -179.138 flat angles P-C4'-P energy: -129.672 tors. eta vs tors. theta energy: -266.245 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2796.227935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.227935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.013959 (E_RNA) where: Base-Base interactions energy: -1986.941 where: short stacking energy: -874.535 Base-Backbone interact. energy: -1.699 local terms energy: -809.374582 where: bonds (distance) C4'-P energy: -122.247 bonds (distance) P-C4' energy: -150.051 flat angles C4'-P-C4' energy: -166.153 flat angles P-C4'-P energy: -114.224 tors. eta vs tors. theta energy: -256.701 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2771.542034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.542034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.437388 (E_RNA) where: Base-Base interactions energy: -1912.201 where: short stacking energy: -807.018 Base-Backbone interact. energy: -1.826 local terms energy: -861.410783 where: bonds (distance) C4'-P energy: -151.664 bonds (distance) P-C4' energy: -149.209 flat angles C4'-P-C4' energy: -175.268 flat angles P-C4'-P energy: -128.244 tors. eta vs tors. theta energy: -257.026 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2674.903621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.903621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.590843 (E_RNA) where: Base-Base interactions energy: -1873.749 where: short stacking energy: -796.254 Base-Backbone interact. energy: -2.208 local terms energy: -802.634223 where: bonds (distance) C4'-P energy: -136.145 bonds (distance) P-C4' energy: -137.595 flat angles C4'-P-C4' energy: -163.005 flat angles P-C4'-P energy: -111.038 tors. eta vs tors. theta energy: -254.851 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2555.200957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.200957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.341599 (E_RNA) where: Base-Base interactions energy: -1813.570 where: short stacking energy: -772.682 Base-Backbone interact. energy: -2.504 local terms energy: -744.266845 where: bonds (distance) C4'-P energy: -142.033 bonds (distance) P-C4' energy: -125.421 flat angles C4'-P-C4' energy: -146.252 flat angles P-C4'-P energy: -109.989 tors. eta vs tors. theta energy: -220.573 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2550.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.638978 (E_RNA) where: Base-Base interactions energy: -1819.942 where: short stacking energy: -777.801 Base-Backbone interact. energy: -1.134 local terms energy: -733.563813 where: bonds (distance) C4'-P energy: -130.334 bonds (distance) P-C4' energy: -126.197 flat angles C4'-P-C4' energy: -152.917 flat angles P-C4'-P energy: -86.331 tors. eta vs tors. theta energy: -237.784 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2387.862992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.862992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.140613 (E_RNA) where: Base-Base interactions energy: -1686.070 where: short stacking energy: -706.722 Base-Backbone interact. energy: -1.072 local terms energy: -703.998440 where: bonds (distance) C4'-P energy: -127.427 bonds (distance) P-C4' energy: -122.829 flat angles C4'-P-C4' energy: -156.178 flat angles P-C4'-P energy: -95.128 tors. eta vs tors. theta energy: -202.435 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2269.899065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.899065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.881545 (E_RNA) where: Base-Base interactions energy: -1609.182 where: short stacking energy: -672.809 Base-Backbone interact. energy: -0.584 local terms energy: -665.115740 where: bonds (distance) C4'-P energy: -117.787 bonds (distance) P-C4' energy: -118.331 flat angles C4'-P-C4' energy: -147.510 flat angles P-C4'-P energy: -85.485 tors. eta vs tors. theta energy: -196.003 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2181.416275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.416275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.664818 (E_RNA) where: Base-Base interactions energy: -1561.378 where: short stacking energy: -602.235 Base-Backbone interact. energy: -2.745 local terms energy: -620.541560 where: bonds (distance) C4'-P energy: -98.645 bonds (distance) P-C4' energy: -118.336 flat angles C4'-P-C4' energy: -144.880 flat angles P-C4'-P energy: -86.089 tors. eta vs tors. theta energy: -172.591 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -2091.121963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.121963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.657739 (E_RNA) where: Base-Base interactions energy: -1449.177 where: short stacking energy: -619.188 Base-Backbone interact. energy: -0.943 local terms energy: -646.538257 where: bonds (distance) C4'-P energy: -113.155 bonds (distance) P-C4' energy: -108.254 flat angles C4'-P-C4' energy: -149.194 flat angles P-C4'-P energy: -87.305 tors. eta vs tors. theta energy: -188.631 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2873.602262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.602262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.979690 (E_RNA) where: Base-Base interactions energy: -2038.983 where: short stacking energy: -859.323 Base-Backbone interact. energy: -1.133 local terms energy: -835.863635 where: bonds (distance) C4'-P energy: -141.072 bonds (distance) P-C4' energy: -138.765 flat angles C4'-P-C4' energy: -175.807 flat angles P-C4'-P energy: -126.909 tors. eta vs tors. theta energy: -253.311 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2799.011749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.011749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.865352 (E_RNA) where: Base-Base interactions energy: -1962.605 where: short stacking energy: -859.432 Base-Backbone interact. energy: -0.243 local terms energy: -839.016944 where: bonds (distance) C4'-P energy: -128.885 bonds (distance) P-C4' energy: -132.975 flat angles C4'-P-C4' energy: -186.620 flat angles P-C4'-P energy: -129.570 tors. eta vs tors. theta energy: -260.966 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2707.977565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.977565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.583494 (E_RNA) where: Base-Base interactions energy: -1918.032 where: short stacking energy: -826.105 Base-Backbone interact. energy: 0.222 local terms energy: -792.773970 where: bonds (distance) C4'-P energy: -132.532 bonds (distance) P-C4' energy: -134.762 flat angles C4'-P-C4' energy: -169.412 flat angles P-C4'-P energy: -112.726 tors. eta vs tors. theta energy: -243.342 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2672.396363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.396363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.677599 (E_RNA) where: Base-Base interactions energy: -1878.086 where: short stacking energy: -809.847 Base-Backbone interact. energy: -0.133 local terms energy: -797.458297 where: bonds (distance) C4'-P energy: -123.509 bonds (distance) P-C4' energy: -137.032 flat angles C4'-P-C4' energy: -172.392 flat angles P-C4'-P energy: -109.820 tors. eta vs tors. theta energy: -254.705 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2550.677893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.677893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.206552 (E_RNA) where: Base-Base interactions energy: -1824.970 where: short stacking energy: -762.880 Base-Backbone interact. energy: -0.676 local terms energy: -728.560786 where: bonds (distance) C4'-P energy: -107.926 bonds (distance) P-C4' energy: -136.426 flat angles C4'-P-C4' energy: -159.111 flat angles P-C4'-P energy: -97.650 tors. eta vs tors. theta energy: -227.448 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2443.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.176023 (E_RNA) where: Base-Base interactions energy: -1729.188 where: short stacking energy: -722.163 Base-Backbone interact. energy: -2.403 local terms energy: -715.584800 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -128.413 flat angles C4'-P-C4' energy: -155.286 flat angles P-C4'-P energy: -105.032 tors. eta vs tors. theta energy: -213.576 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2464.780115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.780115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.865107 (E_RNA) where: Base-Base interactions energy: -1725.657 where: short stacking energy: -732.706 Base-Backbone interact. energy: -0.967 local terms energy: -742.240632 where: bonds (distance) C4'-P energy: -127.585 bonds (distance) P-C4' energy: -124.543 flat angles C4'-P-C4' energy: -157.672 flat angles P-C4'-P energy: -102.562 tors. eta vs tors. theta energy: -229.877 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2285.730430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.730430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.191202 (E_RNA) where: Base-Base interactions energy: -1624.337 where: short stacking energy: -677.027 Base-Backbone interact. energy: -1.530 local terms energy: -663.323481 where: bonds (distance) C4'-P energy: -112.605 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -146.072 flat angles P-C4'-P energy: -89.717 tors. eta vs tors. theta energy: -193.702 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2154.939398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.939398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.192551 (E_RNA) where: Base-Base interactions energy: -1524.506 where: short stacking energy: -618.597 Base-Backbone interact. energy: -0.712 local terms energy: -637.974316 where: bonds (distance) C4'-P energy: -114.383 bonds (distance) P-C4' energy: -104.324 flat angles C4'-P-C4' energy: -152.144 flat angles P-C4'-P energy: -91.517 tors. eta vs tors. theta energy: -175.606 Dist. restrs. and SS energy: 8.253 (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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -2108.989983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.989983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.559050 (E_RNA) where: Base-Base interactions energy: -1486.651 where: short stacking energy: -606.667 Base-Backbone interact. energy: 0.965 local terms energy: -630.872296 where: bonds (distance) C4'-P energy: -121.153 bonds (distance) P-C4' energy: -108.140 flat angles C4'-P-C4' energy: -136.068 flat angles P-C4'-P energy: -78.385 tors. eta vs tors. theta energy: -187.126 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2879.841507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.247034 (E_RNA) where: Base-Base interactions energy: -2022.670 where: short stacking energy: -864.227 Base-Backbone interact. energy: -1.753 local terms energy: -857.824288 where: bonds (distance) C4'-P energy: -154.616 bonds (distance) P-C4' energy: -158.538 flat angles C4'-P-C4' energy: -161.940 flat angles P-C4'-P energy: -124.877 tors. eta vs tors. theta energy: -257.854 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2822.102337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.102337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.388833 (E_RNA) where: Base-Base interactions energy: -1979.658 where: short stacking energy: -843.783 Base-Backbone interact. energy: -3.591 local terms energy: -843.140378 where: bonds (distance) C4'-P energy: -148.939 bonds (distance) P-C4' energy: -150.069 flat angles C4'-P-C4' energy: -160.670 flat angles P-C4'-P energy: -122.783 tors. eta vs tors. theta energy: -260.680 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2734.497503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.497503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.996326 (E_RNA) where: Base-Base interactions energy: -1914.146 where: short stacking energy: -801.380 Base-Backbone interact. energy: -1.150 local terms energy: -822.699627 where: bonds (distance) C4'-P energy: -156.116 bonds (distance) P-C4' energy: -132.669 flat angles C4'-P-C4' energy: -167.388 flat angles P-C4'-P energy: -116.820 tors. eta vs tors. theta energy: -249.706 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2672.743688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.743688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.947265 (E_RNA) where: Base-Base interactions energy: -1875.306 where: short stacking energy: -820.724 Base-Backbone interact. energy: -3.030 local terms energy: -797.611750 where: bonds (distance) C4'-P energy: -133.908 bonds (distance) P-C4' energy: -131.564 flat angles C4'-P-C4' energy: -164.388 flat angles P-C4'-P energy: -111.755 tors. eta vs tors. theta energy: -255.997 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2533.748271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.748271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.623023 (E_RNA) where: Base-Base interactions energy: -1821.213 where: short stacking energy: -761.470 Base-Backbone interact. energy: -0.375 local terms energy: -719.035455 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -138.010 flat angles C4'-P-C4' energy: -149.283 flat angles P-C4'-P energy: -78.323 tors. eta vs tors. theta energy: -247.190 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2500.225148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.225148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.648133 (E_RNA) where: Base-Base interactions energy: -1763.473 where: short stacking energy: -731.598 Base-Backbone interact. energy: -1.270 local terms energy: -737.905110 where: bonds (distance) C4'-P energy: -128.424 bonds (distance) P-C4' energy: -133.899 flat angles C4'-P-C4' energy: -156.661 flat angles P-C4'-P energy: -104.577 tors. eta vs tors. theta energy: -214.344 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2455.751448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.751448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.981874 (E_RNA) where: Base-Base interactions energy: -1745.912 where: short stacking energy: -735.672 Base-Backbone interact. energy: -1.854 local terms energy: -711.215969 where: bonds (distance) C4'-P energy: -122.836 bonds (distance) P-C4' energy: -117.128 flat angles C4'-P-C4' energy: -145.478 flat angles P-C4'-P energy: -90.101 tors. eta vs tors. theta energy: -235.673 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2318.938595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.938595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.548520 (E_RNA) where: Base-Base interactions energy: -1645.201 where: short stacking energy: -675.561 Base-Backbone interact. energy: -0.544 local terms energy: -676.803037 where: bonds (distance) C4'-P energy: -126.830 bonds (distance) P-C4' energy: -117.434 flat angles C4'-P-C4' energy: -166.698 flat angles P-C4'-P energy: -80.399 tors. eta vs tors. theta energy: -185.441 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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2159.491716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.491716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.691649 (E_RNA) where: Base-Base interactions energy: -1537.110 where: short stacking energy: -617.500 Base-Backbone interact. energy: 2.157 local terms energy: -633.738131 where: bonds (distance) C4'-P energy: -108.588 bonds (distance) P-C4' energy: -122.595 flat angles C4'-P-C4' energy: -138.798 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -178.781 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -2102.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.795808 (E_RNA) where: Base-Base interactions energy: -1478.912 where: short stacking energy: -607.840 Base-Backbone interact. energy: -3.317 local terms energy: -628.566417 where: bonds (distance) C4'-P energy: -118.249 bonds (distance) P-C4' energy: -112.846 flat angles C4'-P-C4' energy: -124.499 flat angles P-C4'-P energy: -89.710 tors. eta vs tors. theta energy: -183.262 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2897.468813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.468813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.156032 (E_RNA) where: Base-Base interactions energy: -2031.978 where: short stacking energy: -864.840 Base-Backbone interact. energy: -5.674 local terms energy: -862.504004 where: bonds (distance) C4'-P energy: -139.421 bonds (distance) P-C4' energy: -156.594 flat angles C4'-P-C4' energy: -174.022 flat angles P-C4'-P energy: -121.906 tors. eta vs tors. theta energy: -270.562 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2834.631747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.631747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.892350 (E_RNA) where: Base-Base interactions energy: -2002.926 where: short stacking energy: -864.156 Base-Backbone interact. energy: -1.387 local terms energy: -833.579543 where: bonds (distance) C4'-P energy: -139.774 bonds (distance) P-C4' energy: -146.775 flat angles C4'-P-C4' energy: -165.992 flat angles P-C4'-P energy: -117.160 tors. eta vs tors. theta energy: -263.878 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2731.917955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.917955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.246450 (E_RNA) where: Base-Base interactions energy: -1921.973 where: short stacking energy: -804.086 Base-Backbone interact. energy: -1.387 local terms energy: -810.886101 where: bonds (distance) C4'-P energy: -123.484 bonds (distance) P-C4' energy: -154.257 flat angles C4'-P-C4' energy: -172.584 flat angles P-C4'-P energy: -110.342 tors. eta vs tors. theta energy: -250.219 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2678.775499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.775499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.158294 (E_RNA) where: Base-Base interactions energy: -1883.458 where: short stacking energy: -831.350 Base-Backbone interact. energy: -1.431 local terms energy: -796.269161 where: bonds (distance) C4'-P energy: -152.550 bonds (distance) P-C4' energy: -134.068 flat angles C4'-P-C4' energy: -151.966 flat angles P-C4'-P energy: -104.827 tors. eta vs tors. theta energy: -252.858 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2529.633571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.633571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.978541 (E_RNA) where: Base-Base interactions energy: -1780.469 where: short stacking energy: -767.429 Base-Backbone interact. energy: -3.234 local terms energy: -751.276160 where: bonds (distance) C4'-P energy: -121.617 bonds (distance) P-C4' energy: -134.668 flat angles C4'-P-C4' energy: -157.847 flat angles P-C4'-P energy: -108.868 tors. eta vs tors. theta energy: -228.276 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: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2475.002457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.002457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.980257 (E_RNA) where: Base-Base interactions energy: -1733.584 where: short stacking energy: -733.171 Base-Backbone interact. energy: -3.369 local terms energy: -742.027766 where: bonds (distance) C4'-P energy: -127.327 bonds (distance) P-C4' energy: -148.701 flat angles C4'-P-C4' energy: -142.069 flat angles P-C4'-P energy: -105.537 tors. eta vs tors. theta energy: -218.394 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2444.951503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.951503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.379823 (E_RNA) where: Base-Base interactions energy: -1743.746 where: short stacking energy: -746.133 Base-Backbone interact. energy: -1.764 local terms energy: -704.869042 where: bonds (distance) C4'-P energy: -102.861 bonds (distance) P-C4' energy: -133.251 flat angles C4'-P-C4' energy: -147.970 flat angles P-C4'-P energy: -90.463 tors. eta vs tors. theta energy: -230.323 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2293.177157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.177157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.277996 (E_RNA) where: Base-Base interactions energy: -1625.927 where: short stacking energy: -674.986 Base-Backbone interact. energy: -0.712 local terms energy: -668.639925 where: bonds (distance) C4'-P energy: -130.814 bonds (distance) P-C4' energy: -104.278 flat angles C4'-P-C4' energy: -144.927 flat angles P-C4'-P energy: -92.561 tors. eta vs tors. theta energy: -196.059 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2144.215487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.215487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.566479 (E_RNA) where: Base-Base interactions energy: -1527.398 where: short stacking energy: -623.333 Base-Backbone interact. energy: 1.577 local terms energy: -621.745775 where: bonds (distance) C4'-P energy: -118.641 bonds (distance) P-C4' energy: -122.538 flat angles C4'-P-C4' energy: -140.343 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -170.209 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -2131.939002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.939002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.697634 (E_RNA) where: Base-Base interactions energy: -1527.737 where: short stacking energy: -632.067 Base-Backbone interact. energy: -1.568 local terms energy: -615.392534 where: bonds (distance) C4'-P energy: -98.656 bonds (distance) P-C4' energy: -133.411 flat angles C4'-P-C4' energy: -119.681 flat angles P-C4'-P energy: -85.888 tors. eta vs tors. theta energy: -177.756 Dist. restrs. and SS energy: 12.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2884.269699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.269699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.356361 (E_RNA) where: Base-Base interactions energy: -2028.210 where: short stacking energy: -873.678 Base-Backbone interact. energy: -4.662 local terms energy: -853.484430 where: bonds (distance) C4'-P energy: -151.230 bonds (distance) P-C4' energy: -146.273 flat angles C4'-P-C4' energy: -174.311 flat angles P-C4'-P energy: -119.704 tors. eta vs tors. theta energy: -261.967 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2821.841408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.841408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.401736 (E_RNA) where: Base-Base interactions energy: -1977.324 where: short stacking energy: -872.844 Base-Backbone interact. energy: -3.553 local terms energy: -843.524836 where: bonds (distance) C4'-P energy: -146.176 bonds (distance) P-C4' energy: -142.307 flat angles C4'-P-C4' energy: -169.853 flat angles P-C4'-P energy: -123.793 tors. eta vs tors. theta energy: -261.395 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: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2736.639318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.639318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.425756 (E_RNA) where: Base-Base interactions energy: -1943.144 where: short stacking energy: -826.204 Base-Backbone interact. energy: 2.819 local terms energy: -800.101201 where: bonds (distance) C4'-P energy: -133.382 bonds (distance) P-C4' energy: -150.743 flat angles C4'-P-C4' energy: -167.917 flat angles P-C4'-P energy: -109.935 tors. eta vs tors. theta energy: -238.124 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2674.863869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.863869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.369516 (E_RNA) where: Base-Base interactions energy: -1882.954 where: short stacking energy: -802.810 Base-Backbone interact. energy: -4.657 local terms energy: -790.758213 where: bonds (distance) C4'-P energy: -131.407 bonds (distance) P-C4' energy: -138.927 flat angles C4'-P-C4' energy: -173.725 flat angles P-C4'-P energy: -95.473 tors. eta vs tors. theta energy: -251.226 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2538.534795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.534795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.686237 (E_RNA) where: Base-Base interactions energy: -1792.519 where: short stacking energy: -749.005 Base-Backbone interact. energy: -1.286 local terms energy: -751.881338 where: bonds (distance) C4'-P energy: -129.458 bonds (distance) P-C4' energy: -129.438 flat angles C4'-P-C4' energy: -167.250 flat angles P-C4'-P energy: -92.852 tors. eta vs tors. theta energy: -232.883 Dist. restrs. and SS energy: 7.151 (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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2475.006514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.006514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.368006 (E_RNA) where: Base-Base interactions energy: -1738.528 where: short stacking energy: -748.158 Base-Backbone interact. energy: -0.503 local terms energy: -741.336664 where: bonds (distance) C4'-P energy: -118.683 bonds (distance) P-C4' energy: -134.961 flat angles C4'-P-C4' energy: -164.958 flat angles P-C4'-P energy: -85.359 tors. eta vs tors. theta energy: -237.375 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2438.577859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.577859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.725295 (E_RNA) where: Base-Base interactions energy: -1711.719 where: short stacking energy: -711.715 Base-Backbone interact. energy: 0.284 local terms energy: -735.289545 where: bonds (distance) C4'-P energy: -118.446 bonds (distance) P-C4' energy: -155.543 flat angles C4'-P-C4' energy: -147.704 flat angles P-C4'-P energy: -92.413 tors. eta vs tors. theta energy: -221.184 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2298.834659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.834659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.161326 (E_RNA) where: Base-Base interactions energy: -1650.989 where: short stacking energy: -712.102 Base-Backbone interact. energy: 1.172 local terms energy: -651.344630 where: bonds (distance) C4'-P energy: -132.311 bonds (distance) P-C4' energy: -108.993 flat angles C4'-P-C4' energy: -129.196 flat angles P-C4'-P energy: -75.213 tors. eta vs tors. theta energy: -205.631 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2153.767544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.767544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.605026 (E_RNA) where: Base-Base interactions energy: -1527.348 where: short stacking energy: -649.257 Base-Backbone interact. energy: 4.354 local terms energy: -636.610399 where: bonds (distance) C4'-P energy: -111.075 bonds (distance) P-C4' energy: -121.787 flat angles C4'-P-C4' energy: -147.039 flat angles P-C4'-P energy: -87.356 tors. eta vs tors. theta energy: -169.353 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -2142.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.900089 (E_RNA) where: Base-Base interactions energy: -1543.866 where: short stacking energy: -629.269 Base-Backbone interact. energy: 1.876 local terms energy: -606.909813 where: bonds (distance) C4'-P energy: -103.419 bonds (distance) P-C4' energy: -96.663 flat angles C4'-P-C4' energy: -132.032 flat angles P-C4'-P energy: -91.084 tors. eta vs tors. theta energy: -183.711 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2868.611186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.611186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.209089 (E_RNA) where: Base-Base interactions energy: -2032.205 where: short stacking energy: -876.191 Base-Backbone interact. energy: 0.127 local terms energy: -839.131589 where: bonds (distance) C4'-P energy: -148.339 bonds (distance) P-C4' energy: -158.284 flat angles C4'-P-C4' energy: -171.063 flat angles P-C4'-P energy: -106.437 tors. eta vs tors. theta energy: -255.009 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2776.406404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.406404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.373333 (E_RNA) where: Base-Base interactions energy: -1929.012 where: short stacking energy: -855.751 Base-Backbone interact. energy: -2.416 local terms energy: -847.945304 where: bonds (distance) C4'-P energy: -136.745 bonds (distance) P-C4' energy: -157.893 flat angles C4'-P-C4' energy: -164.641 flat angles P-C4'-P energy: -126.537 tors. eta vs tors. theta energy: -262.130 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2726.180607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.180607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.980327 (E_RNA) where: Base-Base interactions energy: -1921.635 where: short stacking energy: -831.063 Base-Backbone interact. energy: -2.739 local terms energy: -805.606743 where: bonds (distance) C4'-P energy: -154.681 bonds (distance) P-C4' energy: -131.568 flat angles C4'-P-C4' energy: -164.236 flat angles P-C4'-P energy: -104.558 tors. eta vs tors. theta energy: -250.564 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2611.768617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.768617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.428042 (E_RNA) where: Base-Base interactions energy: -1822.971 where: short stacking energy: -795.279 Base-Backbone interact. energy: -0.260 local terms energy: -792.197509 where: bonds (distance) C4'-P energy: -125.756 bonds (distance) P-C4' energy: -153.264 flat angles C4'-P-C4' energy: -166.048 flat angles P-C4'-P energy: -108.760 tors. eta vs tors. theta energy: -238.370 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2600.907855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.907855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.618077 (E_RNA) where: Base-Base interactions energy: -1833.459 where: short stacking energy: -781.814 Base-Backbone interact. energy: -2.985 local terms energy: -768.173967 where: bonds (distance) C4'-P energy: -135.505 bonds (distance) P-C4' energy: -136.405 flat angles C4'-P-C4' energy: -153.275 flat angles P-C4'-P energy: -106.164 tors. eta vs tors. theta energy: -236.825 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2456.975226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.975226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.614697 (E_RNA) where: Base-Base interactions energy: -1741.559 where: short stacking energy: -741.136 Base-Backbone interact. energy: 3.397 local terms energy: -726.452320 where: bonds (distance) C4'-P energy: -134.181 bonds (distance) P-C4' energy: -137.502 flat angles C4'-P-C4' energy: -137.680 flat angles P-C4'-P energy: -97.053 tors. eta vs tors. theta energy: -220.036 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2419.485532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.485532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.711127 (E_RNA) where: Base-Base interactions energy: -1717.729 where: short stacking energy: -729.842 Base-Backbone interact. energy: 0.651 local terms energy: -709.633565 where: bonds (distance) C4'-P energy: -112.429 bonds (distance) P-C4' energy: -123.080 flat angles C4'-P-C4' energy: -153.867 flat angles P-C4'-P energy: -99.540 tors. eta vs tors. theta energy: -220.718 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2313.305217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.305217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.704458 (E_RNA) where: Base-Base interactions energy: -1665.369 where: short stacking energy: -674.148 Base-Backbone interact. energy: 2.501 local terms energy: -653.836386 where: bonds (distance) C4'-P energy: -126.761 bonds (distance) P-C4' energy: -112.677 flat angles C4'-P-C4' energy: -137.729 flat angles P-C4'-P energy: -76.997 tors. eta vs tors. theta energy: -199.672 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2181.401965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.401965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.618092 (E_RNA) where: Base-Base interactions energy: -1531.391 where: short stacking energy: -637.635 Base-Backbone interact. energy: -0.721 local terms energy: -655.505654 where: bonds (distance) C4'-P energy: -114.588 bonds (distance) P-C4' energy: -127.266 flat angles C4'-P-C4' energy: -140.869 flat angles P-C4'-P energy: -80.263 tors. eta vs tors. theta energy: -192.519 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -2142.389576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.389576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.889382 (E_RNA) where: Base-Base interactions energy: -1549.218 where: short stacking energy: -614.639 Base-Backbone interact. energy: -0.809 local terms energy: -597.862295 where: bonds (distance) C4'-P energy: -117.085 bonds (distance) P-C4' energy: -114.454 flat angles C4'-P-C4' energy: -133.339 flat angles P-C4'-P energy: -68.032 tors. eta vs tors. theta energy: -164.952 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2872.980159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.980159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.805053 (E_RNA) where: Base-Base interactions energy: -2014.056 where: short stacking energy: -857.939 Base-Backbone interact. energy: -3.892 local terms energy: -857.856927 where: bonds (distance) C4'-P energy: -153.650 bonds (distance) P-C4' energy: -136.300 flat angles C4'-P-C4' energy: -180.044 flat angles P-C4'-P energy: -123.557 tors. eta vs tors. theta energy: -264.305 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2778.521569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.521569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.472807 (E_RNA) where: Base-Base interactions energy: -1961.083 where: short stacking energy: -840.048 Base-Backbone interact. energy: -2.457 local terms energy: -819.933631 where: bonds (distance) C4'-P energy: -132.791 bonds (distance) P-C4' energy: -120.702 flat angles C4'-P-C4' energy: -173.003 flat angles P-C4'-P energy: -140.012 tors. eta vs tors. theta energy: -253.426 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2730.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.322464 (E_RNA) where: Base-Base interactions energy: -1922.283 where: short stacking energy: -811.239 Base-Backbone interact. energy: -4.577 local terms energy: -807.462548 where: bonds (distance) C4'-P energy: -142.788 bonds (distance) P-C4' energy: -146.110 flat angles C4'-P-C4' energy: -161.947 flat angles P-C4'-P energy: -114.384 tors. eta vs tors. theta energy: -242.233 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2652.964774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.329932 (E_RNA) where: Base-Base interactions energy: -1872.784 where: short stacking energy: -784.355 Base-Backbone interact. energy: -1.580 local terms energy: -782.966641 where: bonds (distance) C4'-P energy: -137.379 bonds (distance) P-C4' energy: -137.934 flat angles C4'-P-C4' energy: -168.192 flat angles P-C4'-P energy: -102.505 tors. eta vs tors. theta energy: -236.958 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2586.085680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.085680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.884303 (E_RNA) where: Base-Base interactions energy: -1835.398 where: short stacking energy: -787.138 Base-Backbone interact. energy: -1.600 local terms energy: -752.887061 where: bonds (distance) C4'-P energy: -115.449 bonds (distance) P-C4' energy: -130.750 flat angles C4'-P-C4' energy: -161.485 flat angles P-C4'-P energy: -106.445 tors. eta vs tors. theta energy: -238.758 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2465.384743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.384743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.781633 (E_RNA) where: Base-Base interactions energy: -1757.133 where: short stacking energy: -719.610 Base-Backbone interact. energy: -2.156 local terms energy: -713.493530 where: bonds (distance) C4'-P energy: -124.060 bonds (distance) P-C4' energy: -106.261 flat angles C4'-P-C4' energy: -156.092 flat angles P-C4'-P energy: -105.932 tors. eta vs tors. theta energy: -221.150 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2364.280820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.280820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.193968 (E_RNA) where: Base-Base interactions energy: -1695.272 where: short stacking energy: -697.163 Base-Backbone interact. energy: -1.629 local terms energy: -671.292257 where: bonds (distance) C4'-P energy: -115.073 bonds (distance) P-C4' energy: -133.132 flat angles C4'-P-C4' energy: -143.661 flat angles P-C4'-P energy: -84.124 tors. eta vs tors. theta energy: -195.302 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2329.758294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.758294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.503493 (E_RNA) where: Base-Base interactions energy: -1655.796 where: short stacking energy: -698.059 Base-Backbone interact. energy: -2.671 local terms energy: -681.036614 where: bonds (distance) C4'-P energy: -103.579 bonds (distance) P-C4' energy: -117.667 flat angles C4'-P-C4' energy: -144.107 flat angles P-C4'-P energy: -95.213 tors. eta vs tors. theta energy: -220.470 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2251.274194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.274194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.001630 (E_RNA) where: Base-Base interactions energy: -1630.611 where: short stacking energy: -668.366 Base-Backbone interact. energy: 0.257 local terms energy: -627.648042 where: bonds (distance) C4'-P energy: -96.705 bonds (distance) P-C4' energy: -102.807 flat angles C4'-P-C4' energy: -147.180 flat angles P-C4'-P energy: -81.232 tors. eta vs tors. theta energy: -199.724 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -2129.913225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.913225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.584948 (E_RNA) where: Base-Base interactions energy: -1496.693 where: short stacking energy: -637.198 Base-Backbone interact. energy: 6.618 local terms energy: -649.510043 where: bonds (distance) C4'-P energy: -99.044 bonds (distance) P-C4' energy: -129.174 flat angles C4'-P-C4' energy: -139.083 flat angles P-C4'-P energy: -93.670 tors. eta vs tors. theta energy: -188.539 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2870.125967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.125967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.826441 (E_RNA) where: Base-Base interactions energy: -2025.045 where: short stacking energy: -872.291 Base-Backbone interact. energy: -1.340 local terms energy: -846.441715 where: bonds (distance) C4'-P energy: -130.553 bonds (distance) P-C4' energy: -156.385 flat angles C4'-P-C4' energy: -175.493 flat angles P-C4'-P energy: -120.300 tors. eta vs tors. theta energy: -263.711 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2800.874531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.874531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.214627 (E_RNA) where: Base-Base interactions energy: -1966.860 where: short stacking energy: -859.520 Base-Backbone interact. energy: -4.591 local terms energy: -832.763767 where: bonds (distance) C4'-P energy: -121.438 bonds (distance) P-C4' energy: -146.020 flat angles C4'-P-C4' energy: -171.511 flat angles P-C4'-P energy: -132.289 tors. eta vs tors. theta energy: -261.506 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2747.335893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.335893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.732171 (E_RNA) where: Base-Base interactions energy: -1939.939 where: short stacking energy: -818.450 Base-Backbone interact. energy: -1.908 local terms energy: -807.885970 where: bonds (distance) C4'-P energy: -142.065 bonds (distance) P-C4' energy: -153.599 flat angles C4'-P-C4' energy: -166.447 flat angles P-C4'-P energy: -98.451 tors. eta vs tors. theta energy: -247.324 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: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2616.724031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.724031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.748767 (E_RNA) where: Base-Base interactions energy: -1845.898 where: short stacking energy: -807.967 Base-Backbone interact. energy: 0.356 local terms energy: -775.206349 where: bonds (distance) C4'-P energy: -131.285 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -164.854 flat angles P-C4'-P energy: -106.397 tors. eta vs tors. theta energy: -245.908 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2598.971641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.971641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.912408 (E_RNA) where: Base-Base interactions energy: -1804.409 where: short stacking energy: -790.983 Base-Backbone interact. energy: -4.711 local terms energy: -791.792003 where: bonds (distance) C4'-P energy: -142.987 bonds (distance) P-C4' energy: -133.358 flat angles C4'-P-C4' energy: -168.363 flat angles P-C4'-P energy: -106.521 tors. eta vs tors. theta energy: -240.563 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2430.477126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.477126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.800232 (E_RNA) where: Base-Base interactions energy: -1742.735 where: short stacking energy: -730.626 Base-Backbone interact. energy: -1.329 local terms energy: -691.735850 where: bonds (distance) C4'-P energy: -102.632 bonds (distance) P-C4' energy: -118.318 flat angles C4'-P-C4' energy: -157.891 flat angles P-C4'-P energy: -106.894 tors. eta vs tors. theta energy: -206.001 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2378.666757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.666757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.339985 (E_RNA) where: Base-Base interactions energy: -1679.942 where: short stacking energy: -698.998 Base-Backbone interact. energy: -5.119 local terms energy: -700.279343 where: bonds (distance) C4'-P energy: -123.225 bonds (distance) P-C4' energy: -135.695 flat angles C4'-P-C4' energy: -138.761 flat angles P-C4'-P energy: -92.204 tors. eta vs tors. theta energy: -210.394 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2314.604372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.604372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.190456 (E_RNA) where: Base-Base interactions energy: -1616.874 where: short stacking energy: -700.554 Base-Backbone interact. energy: -2.221 local terms energy: -705.095593 where: bonds (distance) C4'-P energy: -126.111 bonds (distance) P-C4' energy: -121.681 flat angles C4'-P-C4' energy: -153.580 flat angles P-C4'-P energy: -88.297 tors. eta vs tors. theta energy: -215.427 Dist. restrs. and SS energy: 9.586 (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: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2245.689944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.689944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.622000 (E_RNA) where: Base-Base interactions energy: -1596.135 where: short stacking energy: -665.340 Base-Backbone interact. energy: -0.350 local terms energy: -653.136634 where: bonds (distance) C4'-P energy: -117.899 bonds (distance) P-C4' energy: -103.980 flat angles C4'-P-C4' energy: -146.207 flat angles P-C4'-P energy: -88.042 tors. eta vs tors. theta energy: -197.009 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -2074.880366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.880366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.372560 (E_RNA) where: Base-Base interactions energy: -1489.444 where: short stacking energy: -605.388 Base-Backbone interact. energy: -1.763 local terms energy: -596.165570 where: bonds (distance) C4'-P energy: -96.993 bonds (distance) P-C4' energy: -123.883 flat angles C4'-P-C4' energy: -132.437 flat angles P-C4'-P energy: -85.508 tors. eta vs tors. theta energy: -157.345 Dist. restrs. and SS energy: 12.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2862.737247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.737247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.413709 (E_RNA) where: Base-Base interactions energy: -2008.353 where: short stacking energy: -864.152 Base-Backbone interact. energy: -1.974 local terms energy: -854.086831 where: bonds (distance) C4'-P energy: -144.211 bonds (distance) P-C4' energy: -155.890 flat angles C4'-P-C4' energy: -178.115 flat angles P-C4'-P energy: -115.779 tors. eta vs tors. theta energy: -260.091 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2811.071742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.071742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.704792 (E_RNA) where: Base-Base interactions energy: -1971.587 where: short stacking energy: -862.218 Base-Backbone interact. energy: -2.323 local terms energy: -841.795131 where: bonds (distance) C4'-P energy: -136.474 bonds (distance) P-C4' energy: -155.166 flat angles C4'-P-C4' energy: -169.355 flat angles P-C4'-P energy: -116.217 tors. eta vs tors. theta energy: -264.583 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2775.201084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.201084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.856279 (E_RNA) where: Base-Base interactions energy: -1977.886 where: short stacking energy: -852.378 Base-Backbone interact. energy: -2.915 local terms energy: -800.055547 where: bonds (distance) C4'-P energy: -140.787 bonds (distance) P-C4' energy: -130.237 flat angles C4'-P-C4' energy: -167.980 flat angles P-C4'-P energy: -105.596 tors. eta vs tors. theta energy: -255.455 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2629.096775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.096775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.641858 (E_RNA) where: Base-Base interactions energy: -1859.554 where: short stacking energy: -775.043 Base-Backbone interact. energy: -4.126 local terms energy: -769.961533 where: bonds (distance) C4'-P energy: -143.093 bonds (distance) P-C4' energy: -130.737 flat angles C4'-P-C4' energy: -160.562 flat angles P-C4'-P energy: -98.710 tors. eta vs tors. theta energy: -236.859 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2613.839351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.839351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.010405 (E_RNA) where: Base-Base interactions energy: -1840.209 where: short stacking energy: -779.624 Base-Backbone interact. energy: 0.637 local terms energy: -778.438217 where: bonds (distance) C4'-P energy: -130.492 bonds (distance) P-C4' energy: -129.498 flat angles C4'-P-C4' energy: -164.527 flat angles P-C4'-P energy: -108.130 tors. eta vs tors. theta energy: -245.791 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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2454.458828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.458828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.461470 (E_RNA) where: Base-Base interactions energy: -1717.636 where: short stacking energy: -739.952 Base-Backbone interact. energy: -1.301 local terms energy: -737.524581 where: bonds (distance) C4'-P energy: -128.135 bonds (distance) P-C4' energy: -121.612 flat angles C4'-P-C4' energy: -148.803 flat angles P-C4'-P energy: -105.563 tors. eta vs tors. theta energy: -233.411 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2415.978474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.978474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.094126 (E_RNA) where: Base-Base interactions energy: -1716.675 where: short stacking energy: -708.323 Base-Backbone interact. energy: -3.247 local terms energy: -704.172814 where: bonds (distance) C4'-P energy: -145.396 bonds (distance) P-C4' energy: -102.345 flat angles C4'-P-C4' energy: -148.101 flat angles P-C4'-P energy: -106.530 tors. eta vs tors. theta energy: -201.802 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2408.993458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.993458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.445183 (E_RNA) where: Base-Base interactions energy: -1680.385 where: short stacking energy: -693.387 Base-Backbone interact. energy: -2.233 local terms energy: -729.827009 where: bonds (distance) C4'-P energy: -119.109 bonds (distance) P-C4' energy: -124.544 flat angles C4'-P-C4' energy: -158.519 flat angles P-C4'-P energy: -101.329 tors. eta vs tors. theta energy: -226.326 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -2192.894199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.894199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.510801 (E_RNA) where: Base-Base interactions energy: -1579.870 where: short stacking energy: -653.643 Base-Backbone interact. energy: 0.278 local terms energy: -620.918700 where: bonds (distance) C4'-P energy: -113.084 bonds (distance) P-C4' energy: -129.353 flat angles C4'-P-C4' energy: -142.633 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -180.512 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -2124.402114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.402114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.301813 (E_RNA) where: Base-Base interactions energy: -1510.965 where: short stacking energy: -619.771 Base-Backbone interact. energy: -1.077 local terms energy: -616.259053 where: bonds (distance) C4'-P energy: -102.929 bonds (distance) P-C4' energy: -112.102 flat angles C4'-P-C4' energy: -141.779 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -173.950 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2864.817498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.817498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.078618 (E_RNA) where: Base-Base interactions energy: -1990.817 where: short stacking energy: -883.878 Base-Backbone interact. energy: -1.864 local terms energy: -874.397806 where: bonds (distance) C4'-P energy: -157.144 bonds (distance) P-C4' energy: -155.121 flat angles C4'-P-C4' energy: -174.661 flat angles P-C4'-P energy: -123.524 tors. eta vs tors. theta energy: -263.948 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2816.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.424948 (E_RNA) where: Base-Base interactions energy: -1993.573 where: short stacking energy: -871.446 Base-Backbone interact. energy: -2.452 local terms energy: -823.399994 where: bonds (distance) C4'-P energy: -131.730 bonds (distance) P-C4' energy: -131.131 flat angles C4'-P-C4' energy: -176.993 flat angles P-C4'-P energy: -116.854 tors. eta vs tors. theta energy: -266.692 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2739.491713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.491713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.517749 (E_RNA) where: Base-Base interactions energy: -1924.264 where: short stacking energy: -817.713 Base-Backbone interact. energy: -2.780 local terms energy: -819.473416 where: bonds (distance) C4'-P energy: -145.778 bonds (distance) P-C4' energy: -132.125 flat angles C4'-P-C4' energy: -174.561 flat angles P-C4'-P energy: -112.489 tors. eta vs tors. theta energy: -254.521 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2644.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.520740 (E_RNA) where: Base-Base interactions energy: -1858.612 where: short stacking energy: -785.179 Base-Backbone interact. energy: -2.235 local terms energy: -791.674162 where: bonds (distance) C4'-P energy: -129.842 bonds (distance) P-C4' energy: -137.585 flat angles C4'-P-C4' energy: -161.395 flat angles P-C4'-P energy: -118.491 tors. eta vs tors. theta energy: -244.361 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2582.230300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.230300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.059207 (E_RNA) where: Base-Base interactions energy: -1816.441 where: short stacking energy: -782.430 Base-Backbone interact. energy: -1.517 local terms energy: -770.101378 where: bonds (distance) C4'-P energy: -125.660 bonds (distance) P-C4' energy: -148.119 flat angles C4'-P-C4' energy: -145.543 flat angles P-C4'-P energy: -104.685 tors. eta vs tors. theta energy: -246.094 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2465.898456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.898456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.179165 (E_RNA) where: Base-Base interactions energy: -1732.150 where: short stacking energy: -745.947 Base-Backbone interact. energy: -0.134 local terms energy: -736.895345 where: bonds (distance) C4'-P energy: -138.020 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -136.019 flat angles P-C4'-P energy: -106.648 tors. eta vs tors. theta energy: -230.604 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2396.679624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.679624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.899948 (E_RNA) where: Base-Base interactions energy: -1685.059 where: short stacking energy: -705.154 Base-Backbone interact. energy: -1.107 local terms energy: -716.734394 where: bonds (distance) C4'-P energy: -118.778 bonds (distance) P-C4' energy: -123.918 flat angles C4'-P-C4' energy: -135.422 flat angles P-C4'-P energy: -113.784 tors. eta vs tors. theta energy: -224.832 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2387.512171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.512171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.209020 (E_RNA) where: Base-Base interactions energy: -1691.801 where: short stacking energy: -714.862 Base-Backbone interact. energy: -2.444 local terms energy: -697.964199 where: bonds (distance) C4'-P energy: -117.465 bonds (distance) P-C4' energy: -120.000 flat angles C4'-P-C4' energy: -142.360 flat angles P-C4'-P energy: -91.792 tors. eta vs tors. theta energy: -226.347 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2234.914661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.914661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.754847 (E_RNA) where: Base-Base interactions energy: -1584.583 where: short stacking energy: -661.344 Base-Backbone interact. energy: -1.193 local terms energy: -652.979186 where: bonds (distance) C4'-P energy: -117.935 bonds (distance) P-C4' energy: -109.083 flat angles C4'-P-C4' energy: -149.711 flat angles P-C4'-P energy: -87.257 tors. eta vs tors. theta energy: -188.994 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -2155.638350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.638350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.265951 (E_RNA) where: Base-Base interactions energy: -1527.610 where: short stacking energy: -642.336 Base-Backbone interact. energy: 0.397 local terms energy: -636.052904 where: bonds (distance) C4'-P energy: -119.271 bonds (distance) P-C4' energy: -109.049 flat angles C4'-P-C4' energy: -131.225 flat angles P-C4'-P energy: -78.798 tors. eta vs tors. theta energy: -197.711 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2860.111017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.111017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.038219 (E_RNA) where: Base-Base interactions energy: -2016.043 where: short stacking energy: -861.245 Base-Backbone interact. energy: 0.222 local terms energy: -846.216785 where: bonds (distance) C4'-P energy: -148.908 bonds (distance) P-C4' energy: -134.162 flat angles C4'-P-C4' energy: -172.414 flat angles P-C4'-P energy: -121.509 tors. eta vs tors. theta energy: -269.223 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2845.872575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.872575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.612572 (E_RNA) where: Base-Base interactions energy: -2005.384 where: short stacking energy: -838.175 Base-Backbone interact. energy: -0.782 local terms energy: -842.447164 where: bonds (distance) C4'-P energy: -139.206 bonds (distance) P-C4' energy: -158.824 flat angles C4'-P-C4' energy: -168.593 flat angles P-C4'-P energy: -119.707 tors. eta vs tors. theta energy: -256.117 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2729.505473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.505473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.402227 (E_RNA) where: Base-Base interactions energy: -1912.918 where: short stacking energy: -825.364 Base-Backbone interact. energy: -1.982 local terms energy: -817.501689 where: bonds (distance) C4'-P energy: -145.907 bonds (distance) P-C4' energy: -134.403 flat angles C4'-P-C4' energy: -175.677 flat angles P-C4'-P energy: -106.446 tors. eta vs tors. theta energy: -255.068 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2612.823640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.823640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.437460 (E_RNA) where: Base-Base interactions energy: -1855.092 where: short stacking energy: -789.249 Base-Backbone interact. energy: -3.842 local terms energy: -757.503641 where: bonds (distance) C4'-P energy: -131.630 bonds (distance) P-C4' energy: -119.467 flat angles C4'-P-C4' energy: -160.410 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -249.401 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2605.722189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.722189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.767608 (E_RNA) where: Base-Base interactions energy: -1828.273 where: short stacking energy: -789.705 Base-Backbone interact. energy: -1.341 local terms energy: -781.153710 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -139.503 flat angles C4'-P-C4' energy: -159.413 flat angles P-C4'-P energy: -110.793 tors. eta vs tors. theta energy: -241.582 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2470.781122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.781122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.442419 (E_RNA) where: Base-Base interactions energy: -1723.459 where: short stacking energy: -736.834 Base-Backbone interact. energy: -2.196 local terms energy: -747.787389 where: bonds (distance) C4'-P energy: -128.997 bonds (distance) P-C4' energy: -131.075 flat angles C4'-P-C4' energy: -158.821 flat angles P-C4'-P energy: -102.163 tors. eta vs tors. theta energy: -226.732 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2432.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.355964 (E_RNA) where: Base-Base interactions energy: -1691.618 where: short stacking energy: -711.041 Base-Backbone interact. energy: -1.203 local terms energy: -746.535471 where: bonds (distance) C4'-P energy: -130.572 bonds (distance) P-C4' energy: -146.821 flat angles C4'-P-C4' energy: -153.727 flat angles P-C4'-P energy: -99.670 tors. eta vs tors. theta energy: -215.745 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2368.480041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.480041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.808947 (E_RNA) where: Base-Base interactions energy: -1725.456 where: short stacking energy: -745.648 Base-Backbone interact. energy: -0.909 local terms energy: -647.443897 where: bonds (distance) C4'-P energy: -115.697 bonds (distance) P-C4' energy: -101.271 flat angles C4'-P-C4' energy: -139.355 flat angles P-C4'-P energy: -77.399 tors. eta vs tors. theta energy: -213.723 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2199.937038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.937038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.866649 (E_RNA) where: Base-Base interactions energy: -1567.016 where: short stacking energy: -672.814 Base-Backbone interact. energy: -1.815 local terms energy: -642.035269 where: bonds (distance) C4'-P energy: -107.707 bonds (distance) P-C4' energy: -120.194 flat angles C4'-P-C4' energy: -141.863 flat angles P-C4'-P energy: -81.162 tors. eta vs tors. theta energy: -191.109 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -2128.319379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.319379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.851585 (E_RNA) where: Base-Base interactions energy: -1523.022 where: short stacking energy: -607.270 Base-Backbone interact. energy: 0.777 local terms energy: -621.605846 where: bonds (distance) C4'-P energy: -84.748 bonds (distance) P-C4' energy: -116.919 flat angles C4'-P-C4' energy: -142.446 flat angles P-C4'-P energy: -86.573 tors. eta vs tors. theta energy: -190.921 Dist. restrs. and SS energy: 15.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2875.724600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.724600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.071633 (E_RNA) where: Base-Base interactions energy: -2014.078 where: short stacking energy: -842.911 Base-Backbone interact. energy: -2.316 local terms energy: -861.677416 where: bonds (distance) C4'-P energy: -153.899 bonds (distance) P-C4' energy: -147.760 flat angles C4'-P-C4' energy: -179.741 flat angles P-C4'-P energy: -115.046 tors. eta vs tors. theta energy: -265.231 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2830.701838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.701838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.803593 (E_RNA) where: Base-Base interactions energy: -1981.350 where: short stacking energy: -862.095 Base-Backbone interact. energy: 2.025 local terms energy: -853.478585 where: bonds (distance) C4'-P energy: -143.079 bonds (distance) P-C4' energy: -153.786 flat angles C4'-P-C4' energy: -168.801 flat angles P-C4'-P energy: -125.038 tors. eta vs tors. theta energy: -262.775 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2752.871657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.871657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.393819 (E_RNA) where: Base-Base interactions energy: -1937.618 where: short stacking energy: -815.349 Base-Backbone interact. energy: -2.105 local terms energy: -814.671419 where: bonds (distance) C4'-P energy: -140.439 bonds (distance) P-C4' energy: -152.701 flat angles C4'-P-C4' energy: -160.187 flat angles P-C4'-P energy: -111.051 tors. eta vs tors. theta energy: -250.294 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2626.679274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.679274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.692079 (E_RNA) where: Base-Base interactions energy: -1871.408 where: short stacking energy: -777.189 Base-Backbone interact. energy: -2.821 local terms energy: -757.463123 where: bonds (distance) C4'-P energy: -127.730 bonds (distance) P-C4' energy: -135.267 flat angles C4'-P-C4' energy: -165.899 flat angles P-C4'-P energy: -96.153 tors. eta vs tors. theta energy: -232.414 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2640.110959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.110959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.572782 (E_RNA) where: Base-Base interactions energy: -1909.826 where: short stacking energy: -793.038 Base-Backbone interact. energy: 0.421 local terms energy: -735.168048 where: bonds (distance) C4'-P energy: -110.961 bonds (distance) P-C4' energy: -121.786 flat angles C4'-P-C4' energy: -159.351 flat angles P-C4'-P energy: -104.709 tors. eta vs tors. theta energy: -238.362 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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2466.179520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.179520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.915274 (E_RNA) where: Base-Base interactions energy: -1757.489 where: short stacking energy: -734.572 Base-Backbone interact. energy: 0.118 local terms energy: -711.544197 where: bonds (distance) C4'-P energy: -113.725 bonds (distance) P-C4' energy: -111.197 flat angles C4'-P-C4' energy: -150.472 flat angles P-C4'-P energy: -108.400 tors. eta vs tors. theta energy: -227.750 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2401.618465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.618465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.740994 (E_RNA) where: Base-Base interactions energy: -1727.250 where: short stacking energy: -725.621 Base-Backbone interact. energy: 1.847 local terms energy: -684.337294 where: bonds (distance) C4'-P energy: -124.262 bonds (distance) P-C4' energy: -115.790 flat angles C4'-P-C4' energy: -141.425 flat angles P-C4'-P energy: -84.129 tors. eta vs tors. theta energy: -218.731 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: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2363.146271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.146271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.219939 (E_RNA) where: Base-Base interactions energy: -1627.690 where: short stacking energy: -714.125 Base-Backbone interact. energy: -1.401 local terms energy: -738.129583 where: bonds (distance) C4'-P energy: -135.308 bonds (distance) P-C4' energy: -132.749 flat angles C4'-P-C4' energy: -156.847 flat angles P-C4'-P energy: -99.539 tors. eta vs tors. theta energy: -213.685 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: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2198.652016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.652016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.600390 (E_RNA) where: Base-Base interactions energy: -1578.228 where: short stacking energy: -655.215 Base-Backbone interact. energy: -0.622 local terms energy: -625.749877 where: bonds (distance) C4'-P energy: -103.159 bonds (distance) P-C4' energy: -107.861 flat angles C4'-P-C4' energy: -139.319 flat angles P-C4'-P energy: -79.071 tors. eta vs tors. theta energy: -196.340 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -2122.066083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.317398 (E_RNA) where: Base-Base interactions energy: -1489.629 where: short stacking energy: -620.986 Base-Backbone interact. energy: 4.996 local terms energy: -645.684334 where: bonds (distance) C4'-P energy: -117.610 bonds (distance) P-C4' energy: -117.303 flat angles C4'-P-C4' energy: -145.258 flat angles P-C4'-P energy: -74.782 tors. eta vs tors. theta energy: -190.731 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2891.875823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.875823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.561788 (E_RNA) where: Base-Base interactions energy: -2027.292 where: short stacking energy: -869.833 Base-Backbone interact. energy: -2.310 local terms energy: -863.959811 where: bonds (distance) C4'-P energy: -159.513 bonds (distance) P-C4' energy: -146.659 flat angles C4'-P-C4' energy: -173.173 flat angles P-C4'-P energy: -122.072 tors. eta vs tors. theta energy: -262.542 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2825.118830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.118830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.336672 (E_RNA) where: Base-Base interactions energy: -1992.522 where: short stacking energy: -833.174 Base-Backbone interact. energy: -2.772 local terms energy: -834.042627 where: bonds (distance) C4'-P energy: -146.297 bonds (distance) P-C4' energy: -148.114 flat angles C4'-P-C4' energy: -167.055 flat angles P-C4'-P energy: -120.023 tors. eta vs tors. theta energy: -252.554 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2784.808684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.808684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.250976 (E_RNA) where: Base-Base interactions energy: -1962.486 where: short stacking energy: -850.029 Base-Backbone interact. energy: -1.435 local terms energy: -823.329881 where: bonds (distance) C4'-P energy: -123.562 bonds (distance) P-C4' energy: -155.172 flat angles C4'-P-C4' energy: -164.471 flat angles P-C4'-P energy: -113.703 tors. eta vs tors. theta energy: -266.421 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: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2662.745529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.745529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.522115 (E_RNA) where: Base-Base interactions energy: -1874.935 where: short stacking energy: -822.597 Base-Backbone interact. energy: -1.467 local terms energy: -789.120702 where: bonds (distance) C4'-P energy: -134.096 bonds (distance) P-C4' energy: -139.005 flat angles C4'-P-C4' energy: -169.866 flat angles P-C4'-P energy: -100.737 tors. eta vs tors. theta energy: -245.417 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2609.826710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.826710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.709619 (E_RNA) where: Base-Base interactions energy: -1860.790 where: short stacking energy: -783.300 Base-Backbone interact. energy: -0.802 local terms energy: -752.117900 where: bonds (distance) C4'-P energy: -126.425 bonds (distance) P-C4' energy: -117.946 flat angles C4'-P-C4' energy: -161.320 flat angles P-C4'-P energy: -104.563 tors. eta vs tors. theta energy: -241.863 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2440.744982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.744982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.855256 (E_RNA) where: Base-Base interactions energy: -1726.766 where: short stacking energy: -710.721 Base-Backbone interact. energy: 0.380 local terms energy: -718.468709 where: bonds (distance) C4'-P energy: -135.177 bonds (distance) P-C4' energy: -113.707 flat angles C4'-P-C4' energy: -142.200 flat angles P-C4'-P energy: -109.106 tors. eta vs tors. theta energy: -218.280 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2396.322312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.322312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.488179 (E_RNA) where: Base-Base interactions energy: -1693.191 where: short stacking energy: -724.096 Base-Backbone interact. energy: -2.013 local terms energy: -708.284677 where: bonds (distance) C4'-P energy: -117.516 bonds (distance) P-C4' energy: -125.936 flat angles C4'-P-C4' energy: -147.833 flat angles P-C4'-P energy: -105.305 tors. eta vs tors. theta energy: -211.695 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2364.386040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.386040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.757238 (E_RNA) where: Base-Base interactions energy: -1682.665 where: short stacking energy: -711.341 Base-Backbone interact. energy: -1.934 local terms energy: -683.158715 where: bonds (distance) C4'-P energy: -104.914 bonds (distance) P-C4' energy: -117.987 flat angles C4'-P-C4' energy: -147.494 flat angles P-C4'-P energy: -98.554 tors. eta vs tors. theta energy: -214.209 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -2191.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.534860 (E_RNA) where: Base-Base interactions energy: -1548.732 where: short stacking energy: -638.966 Base-Backbone interact. energy: -0.610 local terms energy: -644.192813 where: bonds (distance) C4'-P energy: -110.676 bonds (distance) P-C4' energy: -132.341 flat angles C4'-P-C4' energy: -140.160 flat angles P-C4'-P energy: -76.822 tors. eta vs tors. theta energy: -184.194 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -2215.231630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.231630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.405214 (E_RNA) where: Base-Base interactions energy: -1586.078 where: short stacking energy: -668.443 Base-Backbone interact. energy: -0.742 local terms energy: -631.584757 where: bonds (distance) C4'-P energy: -88.035 bonds (distance) P-C4' energy: -95.247 flat angles C4'-P-C4' energy: -153.834 flat angles P-C4'-P energy: -85.532 tors. eta vs tors. theta energy: -208.936 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2898.550656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.550656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.477477 (E_RNA) where: Base-Base interactions energy: -2029.739 where: short stacking energy: -863.419 Base-Backbone interact. energy: -4.027 local terms energy: -866.711661 where: bonds (distance) C4'-P energy: -150.535 bonds (distance) P-C4' energy: -155.047 flat angles C4'-P-C4' energy: -176.294 flat angles P-C4'-P energy: -115.969 tors. eta vs tors. theta energy: -268.867 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2801.612450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.612450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.472243 (E_RNA) where: Base-Base interactions energy: -1963.442 where: short stacking energy: -828.561 Base-Backbone interact. energy: -1.390 local terms energy: -840.640503 where: bonds (distance) C4'-P energy: -142.343 bonds (distance) P-C4' energy: -147.760 flat angles C4'-P-C4' energy: -174.627 flat angles P-C4'-P energy: -120.971 tors. eta vs tors. theta energy: -254.940 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: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2760.888408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.888408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.087709 (E_RNA) where: Base-Base interactions energy: -1958.931 where: short stacking energy: -842.510 Base-Backbone interact. energy: -3.747 local terms energy: -800.409921 where: bonds (distance) C4'-P energy: -146.655 bonds (distance) P-C4' energy: -131.843 flat angles C4'-P-C4' energy: -169.366 flat angles P-C4'-P energy: -105.929 tors. eta vs tors. theta energy: -246.617 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2647.975388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.975388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.714614 (E_RNA) where: Base-Base interactions energy: -1881.121 where: short stacking energy: -800.798 Base-Backbone interact. energy: 1.569 local terms energy: -772.162459 where: bonds (distance) C4'-P energy: -141.789 bonds (distance) P-C4' energy: -111.873 flat angles C4'-P-C4' energy: -163.026 flat angles P-C4'-P energy: -108.206 tors. eta vs tors. theta energy: -247.268 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2599.962738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.962738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.394917 (E_RNA) where: Base-Base interactions energy: -1862.383 where: short stacking energy: -788.122 Base-Backbone interact. energy: 0.481 local terms energy: -743.492892 where: bonds (distance) C4'-P energy: -125.509 bonds (distance) P-C4' energy: -116.295 flat angles C4'-P-C4' energy: -153.384 flat angles P-C4'-P energy: -99.856 tors. eta vs tors. theta energy: -248.449 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2454.588577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.588577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.117379 (E_RNA) where: Base-Base interactions energy: -1752.002 where: short stacking energy: -745.896 Base-Backbone interact. energy: -2.375 local terms energy: -706.741100 where: bonds (distance) C4'-P energy: -122.112 bonds (distance) P-C4' energy: -126.102 flat angles C4'-P-C4' energy: -142.381 flat angles P-C4'-P energy: -95.219 tors. eta vs tors. theta energy: -220.927 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2414.169775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.169775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.402130 (E_RNA) where: Base-Base interactions energy: -1696.630 where: short stacking energy: -725.905 Base-Backbone interact. energy: -0.720 local terms energy: -723.052785 where: bonds (distance) C4'-P energy: -118.887 bonds (distance) P-C4' energy: -129.826 flat angles C4'-P-C4' energy: -146.085 flat angles P-C4'-P energy: -93.915 tors. eta vs tors. theta energy: -234.340 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2368.300773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.300773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.251418 (E_RNA) where: Base-Base interactions energy: -1660.915 where: short stacking energy: -689.000 Base-Backbone interact. energy: -0.619 local terms energy: -708.717017 where: bonds (distance) C4'-P energy: -92.895 bonds (distance) P-C4' energy: -141.583 flat angles C4'-P-C4' energy: -150.980 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -226.661 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2215.336444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.336444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.437590 (E_RNA) where: Base-Base interactions energy: -1579.676 where: short stacking energy: -656.791 Base-Backbone interact. energy: -2.806 local terms energy: -639.955688 where: bonds (distance) C4'-P energy: -92.011 bonds (distance) P-C4' energy: -132.606 flat angles C4'-P-C4' energy: -135.187 flat angles P-C4'-P energy: -83.982 tors. eta vs tors. theta energy: -196.170 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -2195.664333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.664333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.176215 (E_RNA) where: Base-Base interactions energy: -1557.222 where: short stacking energy: -645.585 Base-Backbone interact. energy: -2.191 local terms energy: -640.762655 where: bonds (distance) C4'-P energy: -115.609 bonds (distance) P-C4' energy: -113.842 flat angles C4'-P-C4' energy: -132.856 flat angles P-C4'-P energy: -90.074 tors. eta vs tors. theta energy: -188.382 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2892.118323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.118323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.195254 (E_RNA) where: Base-Base interactions energy: -2037.501 where: short stacking energy: -893.836 Base-Backbone interact. energy: 0.789 local terms energy: -857.483458 where: bonds (distance) C4'-P energy: -147.492 bonds (distance) P-C4' energy: -148.506 flat angles C4'-P-C4' energy: -176.798 flat angles P-C4'-P energy: -119.913 tors. eta vs tors. theta energy: -264.774 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2819.724536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.724536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.073645 (E_RNA) where: Base-Base interactions energy: -1986.448 where: short stacking energy: -852.736 Base-Backbone interact. energy: -3.445 local terms energy: -832.180253 where: bonds (distance) C4'-P energy: -140.778 bonds (distance) P-C4' energy: -147.105 flat angles C4'-P-C4' energy: -157.731 flat angles P-C4'-P energy: -128.561 tors. eta vs tors. theta energy: -258.005 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2776.988725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.988725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.403002 (E_RNA) where: Base-Base interactions energy: -1966.800 where: short stacking energy: -842.880 Base-Backbone interact. energy: -4.282 local terms energy: -807.321079 where: bonds (distance) C4'-P energy: -129.910 bonds (distance) P-C4' energy: -124.568 flat angles C4'-P-C4' energy: -176.885 flat angles P-C4'-P energy: -126.635 tors. eta vs tors. theta energy: -249.323 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2656.151752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.151752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.057507 (E_RNA) where: Base-Base interactions energy: -1858.448 where: short stacking energy: -823.148 Base-Backbone interact. energy: -0.668 local terms energy: -801.941848 where: bonds (distance) C4'-P energy: -129.930 bonds (distance) P-C4' energy: -144.061 flat angles C4'-P-C4' energy: -167.487 flat angles P-C4'-P energy: -113.933 tors. eta vs tors. theta energy: -246.530 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2643.556608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.556608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.475426 (E_RNA) where: Base-Base interactions energy: -1891.965 where: short stacking energy: -791.038 Base-Backbone interact. energy: 0.186 local terms energy: -757.696394 where: bonds (distance) C4'-P energy: -144.939 bonds (distance) P-C4' energy: -132.555 flat angles C4'-P-C4' energy: -149.219 flat angles P-C4'-P energy: -98.343 tors. eta vs tors. theta energy: -232.641 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2456.871266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.871266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.369461 (E_RNA) where: Base-Base interactions energy: -1730.662 where: short stacking energy: -748.590 Base-Backbone interact. energy: 0.341 local terms energy: -732.048399 where: bonds (distance) C4'-P energy: -134.100 bonds (distance) P-C4' energy: -127.085 flat angles C4'-P-C4' energy: -151.444 flat angles P-C4'-P energy: -90.294 tors. eta vs tors. theta energy: -229.125 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2372.987998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.987998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.404417 (E_RNA) where: Base-Base interactions energy: -1690.584 where: short stacking energy: -696.939 Base-Backbone interact. energy: -1.087 local terms energy: -683.733295 where: bonds (distance) C4'-P energy: -110.289 bonds (distance) P-C4' energy: -108.198 flat angles C4'-P-C4' energy: -153.164 flat angles P-C4'-P energy: -104.686 tors. eta vs tors. theta energy: -207.397 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2305.347653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.347653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.850449 (E_RNA) where: Base-Base interactions energy: -1649.878 where: short stacking energy: -697.333 Base-Backbone interact. energy: -0.480 local terms energy: -663.492718 where: bonds (distance) C4'-P energy: -119.089 bonds (distance) P-C4' energy: -128.661 flat angles C4'-P-C4' energy: -139.215 flat angles P-C4'-P energy: -70.561 tors. eta vs tors. theta energy: -205.966 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2239.817727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.817727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.795406 (E_RNA) where: Base-Base interactions energy: -1584.636 where: short stacking energy: -668.468 Base-Backbone interact. energy: -2.297 local terms energy: -662.861661 where: bonds (distance) C4'-P energy: -108.550 bonds (distance) P-C4' energy: -128.945 flat angles C4'-P-C4' energy: -146.377 flat angles P-C4'-P energy: -76.064 tors. eta vs tors. theta energy: -202.926 Dist. restrs. and SS energy: 9.978 (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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -2086.645539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.645539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.499670 (E_RNA) where: Base-Base interactions energy: -1486.809 where: short stacking energy: -611.376 Base-Backbone interact. energy: 2.113 local terms energy: -606.803897 where: bonds (distance) C4'-P energy: -91.978 bonds (distance) P-C4' energy: -133.559 flat angles C4'-P-C4' energy: -140.303 flat angles P-C4'-P energy: -67.975 tors. eta vs tors. theta energy: -172.989 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2880.763187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.763187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.686297 (E_RNA) where: Base-Base interactions energy: -2010.539 where: short stacking energy: -889.224 Base-Backbone interact. energy: -5.626 local terms energy: -867.521010 where: bonds (distance) C4'-P energy: -152.329 bonds (distance) P-C4' energy: -152.362 flat angles C4'-P-C4' energy: -176.071 flat angles P-C4'-P energy: -116.229 tors. eta vs tors. theta energy: -270.531 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2835.923897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.923897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.879227 (E_RNA) where: Base-Base interactions energy: -1991.656 where: short stacking energy: -867.605 Base-Backbone interact. energy: -3.485 local terms energy: -847.737717 where: bonds (distance) C4'-P energy: -146.773 bonds (distance) P-C4' energy: -154.668 flat angles C4'-P-C4' energy: -167.741 flat angles P-C4'-P energy: -112.903 tors. eta vs tors. theta energy: -265.652 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2771.914334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.914334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.255894 (E_RNA) where: Base-Base interactions energy: -1963.682 where: short stacking energy: -827.655 Base-Backbone interact. energy: -3.277 local terms energy: -807.296149 where: bonds (distance) C4'-P energy: -139.108 bonds (distance) P-C4' energy: -128.491 flat angles C4'-P-C4' energy: -172.826 flat angles P-C4'-P energy: -112.370 tors. eta vs tors. theta energy: -254.501 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2699.494847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.494847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.616087 (E_RNA) where: Base-Base interactions energy: -1896.887 where: short stacking energy: -808.449 Base-Backbone interact. energy: -0.470 local terms energy: -805.259776 where: bonds (distance) C4'-P energy: -143.198 bonds (distance) P-C4' energy: -142.701 flat angles C4'-P-C4' energy: -168.228 flat angles P-C4'-P energy: -112.763 tors. eta vs tors. theta energy: -238.370 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2613.538868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.538868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.384431 (E_RNA) where: Base-Base interactions energy: -1832.495 where: short stacking energy: -811.740 Base-Backbone interact. energy: 0.054 local terms energy: -785.943517 where: bonds (distance) C4'-P energy: -137.178 bonds (distance) P-C4' energy: -129.633 flat angles C4'-P-C4' energy: -170.119 flat angles P-C4'-P energy: -98.401 tors. eta vs tors. theta energy: -250.613 Dist. restrs. and SS energy: 4.846 (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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2482.593634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.593634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.534113 (E_RNA) where: Base-Base interactions energy: -1767.536 where: short stacking energy: -762.401 Base-Backbone interact. energy: -1.275 local terms energy: -715.723430 where: bonds (distance) C4'-P energy: -118.752 bonds (distance) P-C4' energy: -112.884 flat angles C4'-P-C4' energy: -151.715 flat angles P-C4'-P energy: -90.002 tors. eta vs tors. theta energy: -242.370 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2423.023833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.023833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.296578 (E_RNA) where: Base-Base interactions energy: -1713.190 where: short stacking energy: -713.182 Base-Backbone interact. energy: 0.446 local terms energy: -713.552520 where: bonds (distance) C4'-P energy: -118.142 bonds (distance) P-C4' energy: -111.676 flat angles C4'-P-C4' energy: -156.154 flat angles P-C4'-P energy: -100.975 tors. eta vs tors. theta energy: -226.606 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2379.812587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.812587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.654243 (E_RNA) where: Base-Base interactions energy: -1709.843 where: short stacking energy: -706.694 Base-Backbone interact. energy: -1.419 local terms energy: -673.392393 where: bonds (distance) C4'-P energy: -101.230 bonds (distance) P-C4' energy: -116.533 flat angles C4'-P-C4' energy: -153.498 flat angles P-C4'-P energy: -87.630 tors. eta vs tors. theta energy: -214.501 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2250.932784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.932784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.628515 (E_RNA) where: Base-Base interactions energy: -1597.043 where: short stacking energy: -679.793 Base-Backbone interact. energy: 0.632 local terms energy: -661.218164 where: bonds (distance) C4'-P energy: -120.515 bonds (distance) P-C4' energy: -119.052 flat angles C4'-P-C4' energy: -126.799 flat angles P-C4'-P energy: -88.471 tors. eta vs tors. theta energy: -206.381 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -2097.425201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.425201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.955355 (E_RNA) where: Base-Base interactions energy: -1456.306 where: short stacking energy: -600.107 Base-Backbone interact. energy: -3.404 local terms energy: -643.246222 where: bonds (distance) C4'-P energy: -112.935 bonds (distance) P-C4' energy: -130.423 flat angles C4'-P-C4' energy: -126.829 flat angles P-C4'-P energy: -90.249 tors. eta vs tors. theta energy: -182.810 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2879.333825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.333825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.738302 (E_RNA) where: Base-Base interactions energy: -2028.247 where: short stacking energy: -893.462 Base-Backbone interact. energy: -4.249 local terms energy: -854.241702 where: bonds (distance) C4'-P energy: -136.756 bonds (distance) P-C4' energy: -139.493 flat angles C4'-P-C4' energy: -180.842 flat angles P-C4'-P energy: -134.849 tors. eta vs tors. theta energy: -262.303 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2789.143606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.143606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.718265 (E_RNA) where: Base-Base interactions energy: -1972.330 where: short stacking energy: -835.836 Base-Backbone interact. energy: -0.500 local terms energy: -817.888478 where: bonds (distance) C4'-P energy: -134.140 bonds (distance) P-C4' energy: -146.407 flat angles C4'-P-C4' energy: -174.008 flat angles P-C4'-P energy: -112.796 tors. eta vs tors. theta energy: -250.538 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2762.364981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.356668 (E_RNA) where: Base-Base interactions energy: -1935.522 where: short stacking energy: -841.404 Base-Backbone interact. energy: -1.779 local terms energy: -828.056068 where: bonds (distance) C4'-P energy: -133.277 bonds (distance) P-C4' energy: -149.110 flat angles C4'-P-C4' energy: -177.273 flat angles P-C4'-P energy: -113.132 tors. eta vs tors. theta energy: -255.264 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2667.747331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.747331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.965052 (E_RNA) where: Base-Base interactions energy: -1867.775 where: short stacking energy: -811.722 Base-Backbone interact. energy: -2.984 local terms energy: -803.205500 where: bonds (distance) C4'-P energy: -128.020 bonds (distance) P-C4' energy: -142.406 flat angles C4'-P-C4' energy: -166.243 flat angles P-C4'-P energy: -116.943 tors. eta vs tors. theta energy: -249.594 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2585.331177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.331177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.543160 (E_RNA) where: Base-Base interactions energy: -1815.005 where: short stacking energy: -769.242 Base-Backbone interact. energy: -3.357 local terms energy: -769.181133 where: bonds (distance) C4'-P energy: -144.172 bonds (distance) P-C4' energy: -145.670 flat angles C4'-P-C4' energy: -154.244 flat angles P-C4'-P energy: -104.033 tors. eta vs tors. theta energy: -221.062 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2489.631559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.631559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.836197 (E_RNA) where: Base-Base interactions energy: -1760.728 where: short stacking energy: -741.282 Base-Backbone interact. energy: -1.713 local terms energy: -731.394531 where: bonds (distance) C4'-P energy: -117.816 bonds (distance) P-C4' energy: -134.435 flat angles C4'-P-C4' energy: -149.859 flat angles P-C4'-P energy: -95.057 tors. eta vs tors. theta energy: -234.228 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2401.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.438636 (E_RNA) where: Base-Base interactions energy: -1708.383 where: short stacking energy: -708.653 Base-Backbone interact. energy: -0.372 local terms energy: -695.684424 where: bonds (distance) C4'-P energy: -116.819 bonds (distance) P-C4' energy: -123.523 flat angles C4'-P-C4' energy: -138.579 flat angles P-C4'-P energy: -102.735 tors. eta vs tors. theta energy: -214.028 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2372.189417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.189417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.695623 (E_RNA) where: Base-Base interactions energy: -1689.375 where: short stacking energy: -686.742 Base-Backbone interact. energy: -0.748 local terms energy: -685.572226 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -127.595 flat angles C4'-P-C4' energy: -150.659 flat angles P-C4'-P energy: -75.930 tors. eta vs tors. theta energy: -207.837 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2236.269404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.269404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.318920 (E_RNA) where: Base-Base interactions energy: -1595.359 where: short stacking energy: -662.126 Base-Backbone interact. energy: -0.244 local terms energy: -651.715275 where: bonds (distance) C4'-P energy: -114.866 bonds (distance) P-C4' energy: -127.769 flat angles C4'-P-C4' energy: -122.878 flat angles P-C4'-P energy: -92.746 tors. eta vs tors. theta energy: -193.456 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -2118.151071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.151071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.912128 (E_RNA) where: Base-Base interactions energy: -1483.938 where: short stacking energy: -628.266 Base-Backbone interact. energy: 1.361 local terms energy: -642.335584 where: bonds (distance) C4'-P energy: -107.782 bonds (distance) P-C4' energy: -111.834 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -91.041 tors. eta vs tors. theta energy: -191.425 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2876.143774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.143774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.931009 (E_RNA) where: Base-Base interactions energy: -2004.563 where: short stacking energy: -868.445 Base-Backbone interact. energy: -0.126 local terms energy: -876.241553 where: bonds (distance) C4'-P energy: -142.885 bonds (distance) P-C4' energy: -156.165 flat angles C4'-P-C4' energy: -177.658 flat angles P-C4'-P energy: -131.601 tors. eta vs tors. theta energy: -267.933 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2790.916264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.916264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.468957 (E_RNA) where: Base-Base interactions energy: -1959.735 where: short stacking energy: -831.236 Base-Backbone interact. energy: -1.410 local terms energy: -832.323555 where: bonds (distance) C4'-P energy: -137.170 bonds (distance) P-C4' energy: -150.441 flat angles C4'-P-C4' energy: -175.777 flat angles P-C4'-P energy: -113.132 tors. eta vs tors. theta energy: -255.804 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2772.733521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.733521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.100820 (E_RNA) where: Base-Base interactions energy: -1959.996 where: short stacking energy: -873.689 Base-Backbone interact. energy: -3.086 local terms energy: -812.018697 where: bonds (distance) C4'-P energy: -147.913 bonds (distance) P-C4' energy: -131.144 flat angles C4'-P-C4' energy: -167.203 flat angles P-C4'-P energy: -101.347 tors. eta vs tors. theta energy: -264.413 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2680.713591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.713591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.911675 (E_RNA) where: Base-Base interactions energy: -1901.416 where: short stacking energy: -838.066 Base-Backbone interact. energy: -0.136 local terms energy: -786.359371 where: bonds (distance) C4'-P energy: -114.698 bonds (distance) P-C4' energy: -133.921 flat angles C4'-P-C4' energy: -165.280 flat angles P-C4'-P energy: -118.667 tors. eta vs tors. theta energy: -253.793 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2586.704583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.704583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.957366 (E_RNA) where: Base-Base interactions energy: -1819.613 where: short stacking energy: -793.276 Base-Backbone interact. energy: 0.117 local terms energy: -769.461591 where: bonds (distance) C4'-P energy: -129.285 bonds (distance) P-C4' energy: -135.248 flat angles C4'-P-C4' energy: -152.981 flat angles P-C4'-P energy: -104.349 tors. eta vs tors. theta energy: -247.598 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2504.359642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.359642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.058451 (E_RNA) where: Base-Base interactions energy: -1781.918 where: short stacking energy: -726.743 Base-Backbone interact. energy: -3.533 local terms energy: -723.608059 where: bonds (distance) C4'-P energy: -107.042 bonds (distance) P-C4' energy: -149.117 flat angles C4'-P-C4' energy: -146.257 flat angles P-C4'-P energy: -107.224 tors. eta vs tors. theta energy: -213.967 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2442.191197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.191197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.623307 (E_RNA) where: Base-Base interactions energy: -1725.533 where: short stacking energy: -718.326 Base-Backbone interact. energy: 0.219 local terms energy: -719.308869 where: bonds (distance) C4'-P energy: -128.634 bonds (distance) P-C4' energy: -136.567 flat angles C4'-P-C4' energy: -145.806 flat angles P-C4'-P energy: -93.126 tors. eta vs tors. theta energy: -215.176 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2334.408492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.408492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.306408 (E_RNA) where: Base-Base interactions energy: -1697.072 where: short stacking energy: -705.337 Base-Backbone interact. energy: -1.010 local terms energy: -643.224602 where: bonds (distance) C4'-P energy: -104.028 bonds (distance) P-C4' energy: -103.673 flat angles C4'-P-C4' energy: -138.643 flat angles P-C4'-P energy: -93.020 tors. eta vs tors. theta energy: -203.860 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2271.766950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.766950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.390519 (E_RNA) where: Base-Base interactions energy: -1619.538 where: short stacking energy: -685.765 Base-Backbone interact. energy: -0.080 local terms energy: -654.772668 where: bonds (distance) C4'-P energy: -116.811 bonds (distance) P-C4' energy: -108.533 flat angles C4'-P-C4' energy: -141.488 flat angles P-C4'-P energy: -91.718 tors. eta vs tors. theta energy: -196.222 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: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -2115.725641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.725641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.091837 (E_RNA) where: Base-Base interactions energy: -1494.866 where: short stacking energy: -634.955 Base-Backbone interact. energy: 4.539 local terms energy: -631.764342 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -121.229 flat angles C4'-P-C4' energy: -129.407 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -188.883 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2866.299544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.299544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.776068 (E_RNA) where: Base-Base interactions energy: -2023.156 where: short stacking energy: -849.283 Base-Backbone interact. energy: -1.398 local terms energy: -844.222208 where: bonds (distance) C4'-P energy: -148.114 bonds (distance) P-C4' energy: -150.150 flat angles C4'-P-C4' energy: -174.016 flat angles P-C4'-P energy: -119.449 tors. eta vs tors. theta energy: -252.493 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2828.768006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.768006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.549755 (E_RNA) where: Base-Base interactions energy: -2012.119 where: short stacking energy: -863.307 Base-Backbone interact. energy: -4.378 local terms energy: -818.052558 where: bonds (distance) C4'-P energy: -126.931 bonds (distance) P-C4' energy: -140.475 flat angles C4'-P-C4' energy: -174.521 flat angles P-C4'-P energy: -112.132 tors. eta vs tors. theta energy: -263.994 Dist. restrs. and SS energy: 5.782 (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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2776.267218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.267218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.178802 (E_RNA) where: Base-Base interactions energy: -1957.760 where: short stacking energy: -852.969 Base-Backbone interact. energy: -1.692 local terms energy: -819.727039 where: bonds (distance) C4'-P energy: -129.962 bonds (distance) P-C4' energy: -155.963 flat angles C4'-P-C4' energy: -172.058 flat angles P-C4'-P energy: -102.597 tors. eta vs tors. theta energy: -259.148 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2730.004521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.004521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.429876 (E_RNA) where: Base-Base interactions energy: -1947.764 where: short stacking energy: -825.017 Base-Backbone interact. energy: -2.736 local terms energy: -784.930277 where: bonds (distance) C4'-P energy: -116.356 bonds (distance) P-C4' energy: -143.621 flat angles C4'-P-C4' energy: -164.042 flat angles P-C4'-P energy: -113.786 tors. eta vs tors. theta energy: -247.125 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: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2550.603695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.603695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.323399 (E_RNA) where: Base-Base interactions energy: -1782.130 where: short stacking energy: -755.193 Base-Backbone interact. energy: -2.238 local terms energy: -769.955541 where: bonds (distance) C4'-P energy: -137.050 bonds (distance) P-C4' energy: -130.905 flat angles C4'-P-C4' energy: -175.217 flat angles P-C4'-P energy: -103.859 tors. eta vs tors. theta energy: -222.925 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2504.712423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.712423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.599954 (E_RNA) where: Base-Base interactions energy: -1756.035 where: short stacking energy: -735.876 Base-Backbone interact. energy: -0.607 local terms energy: -750.958138 where: bonds (distance) C4'-P energy: -131.548 bonds (distance) P-C4' energy: -130.864 flat angles C4'-P-C4' energy: -156.234 flat angles P-C4'-P energy: -105.358 tors. eta vs tors. theta energy: -226.955 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2411.839072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.839072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.858066 (E_RNA) where: Base-Base interactions energy: -1710.581 where: short stacking energy: -712.739 Base-Backbone interact. energy: -3.301 local terms energy: -700.975485 where: bonds (distance) C4'-P energy: -116.540 bonds (distance) P-C4' energy: -126.818 flat angles C4'-P-C4' energy: -130.719 flat angles P-C4'-P energy: -100.108 tors. eta vs tors. theta energy: -226.790 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2344.482749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.482749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.625141 (E_RNA) where: Base-Base interactions energy: -1671.386 where: short stacking energy: -693.786 Base-Backbone interact. energy: -2.368 local terms energy: -676.871734 where: bonds (distance) C4'-P energy: -111.459 bonds (distance) P-C4' energy: -119.826 flat angles C4'-P-C4' energy: -145.094 flat angles P-C4'-P energy: -93.079 tors. eta vs tors. theta energy: -207.413 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2173.103923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.103923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.557909 (E_RNA) where: Base-Base interactions energy: -1543.643 where: short stacking energy: -637.345 Base-Backbone interact. energy: -1.561 local terms energy: -635.353081 where: bonds (distance) C4'-P energy: -108.938 bonds (distance) P-C4' energy: -131.211 flat angles C4'-P-C4' energy: -140.999 flat angles P-C4'-P energy: -72.687 tors. eta vs tors. theta energy: -181.519 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -2216.562017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.562017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.434936 (E_RNA) where: Base-Base interactions energy: -1602.111 where: short stacking energy: -679.734 Base-Backbone interact. energy: 1.796 local terms energy: -621.119719 where: bonds (distance) C4'-P energy: -103.324 bonds (distance) P-C4' energy: -111.813 flat angles C4'-P-C4' energy: -134.874 flat angles P-C4'-P energy: -70.187 tors. eta vs tors. theta energy: -200.921 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2869.680290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.680290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.904830 (E_RNA) where: Base-Base interactions energy: -2017.178 where: short stacking energy: -868.641 Base-Backbone interact. energy: 1.018 local terms energy: -855.744971 where: bonds (distance) C4'-P energy: -145.942 bonds (distance) P-C4' energy: -155.584 flat angles C4'-P-C4' energy: -175.901 flat angles P-C4'-P energy: -120.613 tors. eta vs tors. theta energy: -257.704 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2797.512128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.512128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.582906 (E_RNA) where: Base-Base interactions energy: -1971.128 where: short stacking energy: -848.464 Base-Backbone interact. energy: -2.905 local terms energy: -827.549807 where: bonds (distance) C4'-P energy: -141.415 bonds (distance) P-C4' energy: -133.542 flat angles C4'-P-C4' energy: -169.137 flat angles P-C4'-P energy: -127.989 tors. eta vs tors. theta energy: -255.467 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2752.343094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.343094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.231475 (E_RNA) where: Base-Base interactions energy: -1966.958 where: short stacking energy: -832.078 Base-Backbone interact. energy: -1.332 local terms energy: -787.942104 where: bonds (distance) C4'-P energy: -123.205 bonds (distance) P-C4' energy: -135.101 flat angles C4'-P-C4' energy: -167.973 flat angles P-C4'-P energy: -110.911 tors. eta vs tors. theta energy: -250.752 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2676.054179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.054179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.385087 (E_RNA) where: Base-Base interactions energy: -1914.799 where: short stacking energy: -837.891 Base-Backbone interact. energy: 1.657 local terms energy: -768.243057 where: bonds (distance) C4'-P energy: -130.319 bonds (distance) P-C4' energy: -103.663 flat angles C4'-P-C4' energy: -172.718 flat angles P-C4'-P energy: -106.275 tors. eta vs tors. theta energy: -255.267 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2595.442568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.442568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.457394 (E_RNA) where: Base-Base interactions energy: -1860.782 where: short stacking energy: -787.297 Base-Backbone interact. energy: -0.252 local terms energy: -737.423417 where: bonds (distance) C4'-P energy: -115.392 bonds (distance) P-C4' energy: -129.576 flat angles C4'-P-C4' energy: -153.553 flat angles P-C4'-P energy: -96.912 tors. eta vs tors. theta energy: -241.990 Dist. restrs. and SS energy: 3.015 (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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2531.275075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.275075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.243409 (E_RNA) where: Base-Base interactions energy: -1772.721 where: short stacking energy: -752.426 Base-Backbone interact. energy: -3.137 local terms energy: -759.384945 where: bonds (distance) C4'-P energy: -140.904 bonds (distance) P-C4' energy: -140.104 flat angles C4'-P-C4' energy: -164.329 flat angles P-C4'-P energy: -88.421 tors. eta vs tors. theta energy: -225.628 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2416.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.177377 (E_RNA) where: Base-Base interactions energy: -1688.275 where: short stacking energy: -715.103 Base-Backbone interact. energy: -1.068 local terms energy: -730.834317 where: bonds (distance) C4'-P energy: -114.878 bonds (distance) P-C4' energy: -123.036 flat angles C4'-P-C4' energy: -159.247 flat angles P-C4'-P energy: -106.392 tors. eta vs tors. theta energy: -227.281 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2349.641428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.641428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.492249 (E_RNA) where: Base-Base interactions energy: -1663.574 where: short stacking energy: -674.709 Base-Backbone interact. energy: -3.984 local terms energy: -686.934456 where: bonds (distance) C4'-P energy: -132.011 bonds (distance) P-C4' energy: -131.550 flat angles C4'-P-C4' energy: -153.226 flat angles P-C4'-P energy: -84.467 tors. eta vs tors. theta energy: -185.680 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2178.767990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.767990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.603876 (E_RNA) where: Base-Base interactions energy: -1540.052 where: short stacking energy: -636.631 Base-Backbone interact. energy: -1.680 local terms energy: -640.871187 where: bonds (distance) C4'-P energy: -103.611 bonds (distance) P-C4' energy: -112.570 flat angles C4'-P-C4' energy: -148.618 flat angles P-C4'-P energy: -87.521 tors. eta vs tors. theta energy: -188.552 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -2225.591313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.391320 (E_RNA) where: Base-Base interactions energy: -1583.926 where: short stacking energy: -662.490 Base-Backbone interact. energy: -2.672 local terms energy: -646.793511 where: bonds (distance) C4'-P energy: -145.365 bonds (distance) P-C4' energy: -106.102 flat angles C4'-P-C4' energy: -132.183 flat angles P-C4'-P energy: -78.644 tors. eta vs tors. theta energy: -184.500 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2864.425210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.425210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.023041 (E_RNA) where: Base-Base interactions energy: -2023.993 where: short stacking energy: -837.521 Base-Backbone interact. energy: -2.474 local terms energy: -840.556269 where: bonds (distance) C4'-P energy: -145.459 bonds (distance) P-C4' energy: -140.987 flat angles C4'-P-C4' energy: -175.797 flat angles P-C4'-P energy: -120.122 tors. eta vs tors. theta energy: -258.191 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2797.143856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.143856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.120439 (E_RNA) where: Base-Base interactions energy: -1971.015 where: short stacking energy: -855.993 Base-Backbone interact. energy: -0.704 local terms energy: -829.401309 where: bonds (distance) C4'-P energy: -147.254 bonds (distance) P-C4' energy: -145.649 flat angles C4'-P-C4' energy: -168.217 flat angles P-C4'-P energy: -110.853 tors. eta vs tors. theta energy: -257.427 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: 306 Temperature: 1.000000 Total energy: -2729.824028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.824028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.095942 (E_RNA) where: Base-Base interactions energy: -1938.227 where: short stacking energy: -803.278 Base-Backbone interact. energy: -6.005 local terms energy: -788.864202 where: bonds (distance) C4'-P energy: -129.723 bonds (distance) P-C4' energy: -121.253 flat angles C4'-P-C4' energy: -171.643 flat angles P-C4'-P energy: -121.131 tors. eta vs tors. theta energy: -245.115 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2668.033989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.033989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.621555 (E_RNA) where: Base-Base interactions energy: -1890.147 where: short stacking energy: -834.119 Base-Backbone interact. energy: 0.379 local terms energy: -784.853356 where: bonds (distance) C4'-P energy: -134.667 bonds (distance) P-C4' energy: -137.599 flat angles C4'-P-C4' energy: -156.837 flat angles P-C4'-P energy: -108.415 tors. eta vs tors. theta energy: -247.335 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2598.842354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.842354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.528067 (E_RNA) where: Base-Base interactions energy: -1846.604 where: short stacking energy: -780.369 Base-Backbone interact. energy: -1.744 local terms energy: -754.179838 where: bonds (distance) C4'-P energy: -118.815 bonds (distance) P-C4' energy: -132.887 flat angles C4'-P-C4' energy: -152.633 flat angles P-C4'-P energy: -104.375 tors. eta vs tors. theta energy: -245.469 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2523.113979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.113979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.342409 (E_RNA) where: Base-Base interactions energy: -1810.214 where: short stacking energy: -760.795 Base-Backbone interact. energy: -0.767 local terms energy: -714.360691 where: bonds (distance) C4'-P energy: -122.442 bonds (distance) P-C4' energy: -137.071 flat angles C4'-P-C4' energy: -148.243 flat angles P-C4'-P energy: -82.072 tors. eta vs tors. theta energy: -224.533 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2458.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.053331 (E_RNA) where: Base-Base interactions energy: -1762.901 where: short stacking energy: -741.319 Base-Backbone interact. energy: -0.443 local terms energy: -700.709888 where: bonds (distance) C4'-P energy: -107.353 bonds (distance) P-C4' energy: -128.289 flat angles C4'-P-C4' energy: -164.313 flat angles P-C4'-P energy: -86.631 tors. eta vs tors. theta energy: -214.124 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2286.626597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.626597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.388816 (E_RNA) where: Base-Base interactions energy: -1660.459 where: short stacking energy: -659.424 Base-Backbone interact. energy: -2.428 local terms energy: -632.502136 where: bonds (distance) C4'-P energy: -104.238 bonds (distance) P-C4' energy: -89.626 flat angles C4'-P-C4' energy: -154.805 flat angles P-C4'-P energy: -96.092 tors. eta vs tors. theta energy: -187.741 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2219.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.496282 (E_RNA) where: Base-Base interactions energy: -1564.342 where: short stacking energy: -659.425 Base-Backbone interact. energy: 3.347 local terms energy: -662.501600 where: bonds (distance) C4'-P energy: -111.860 bonds (distance) P-C4' energy: -121.087 flat angles C4'-P-C4' energy: -149.646 flat angles P-C4'-P energy: -84.282 tors. eta vs tors. theta energy: -195.626 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -2180.745671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.745671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.900117 (E_RNA) where: Base-Base interactions energy: -1557.027 where: short stacking energy: -663.688 Base-Backbone interact. energy: -0.292 local terms energy: -633.580821 where: bonds (distance) C4'-P energy: -100.496 bonds (distance) P-C4' energy: -129.795 flat angles C4'-P-C4' energy: -117.422 flat angles P-C4'-P energy: -80.927 tors. eta vs tors. theta energy: -204.941 Dist. restrs. and SS energy: 10.154 (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: 307 Temperature: 0.900000 Total energy: -2858.346249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.346249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.873559 (E_RNA) where: Base-Base interactions energy: -2021.110 where: short stacking energy: -876.689 Base-Backbone interact. energy: -3.554 local terms energy: -836.210176 where: bonds (distance) C4'-P energy: -138.957 bonds (distance) P-C4' energy: -148.731 flat angles C4'-P-C4' energy: -170.822 flat angles P-C4'-P energy: -122.104 tors. eta vs tors. theta energy: -255.596 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2823.035738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.035738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.367437 (E_RNA) where: Base-Base interactions energy: -1986.861 where: short stacking energy: -872.208 Base-Backbone interact. energy: -2.025 local terms energy: -836.480990 where: bonds (distance) C4'-P energy: -132.071 bonds (distance) P-C4' energy: -142.988 flat angles C4'-P-C4' energy: -184.853 flat angles P-C4'-P energy: -111.835 tors. eta vs tors. theta energy: -264.734 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: 307 Temperature: 1.000000 Total energy: -2754.611054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.611054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.816277 (E_RNA) where: Base-Base interactions energy: -1960.550 where: short stacking energy: -805.002 Base-Backbone interact. energy: -0.658 local terms energy: -797.608401 where: bonds (distance) C4'-P energy: -134.285 bonds (distance) P-C4' energy: -130.904 flat angles C4'-P-C4' energy: -172.350 flat angles P-C4'-P energy: -116.192 tors. eta vs tors. theta energy: -243.876 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2686.277969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.277969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.907906 (E_RNA) where: Base-Base interactions energy: -1918.070 where: short stacking energy: -805.040 Base-Backbone interact. energy: -2.113 local terms energy: -771.724464 where: bonds (distance) C4'-P energy: -126.857 bonds (distance) P-C4' energy: -137.403 flat angles C4'-P-C4' energy: -155.425 flat angles P-C4'-P energy: -107.674 tors. eta vs tors. theta energy: -244.366 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2553.930226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.930226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.139756 (E_RNA) where: Base-Base interactions energy: -1808.990 where: short stacking energy: -772.902 Base-Backbone interact. energy: -0.295 local terms energy: -747.855431 where: bonds (distance) C4'-P energy: -126.748 bonds (distance) P-C4' energy: -116.727 flat angles C4'-P-C4' energy: -163.612 flat angles P-C4'-P energy: -101.049 tors. eta vs tors. theta energy: -239.719 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2522.401641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.401641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.253578 (E_RNA) where: Base-Base interactions energy: -1772.791 where: short stacking energy: -750.557 Base-Backbone interact. energy: 0.050 local terms energy: -753.512573 where: bonds (distance) C4'-P energy: -125.436 bonds (distance) P-C4' energy: -131.785 flat angles C4'-P-C4' energy: -153.891 flat angles P-C4'-P energy: -110.501 tors. eta vs tors. theta energy: -231.900 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2445.078084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.078084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.431907 (E_RNA) where: Base-Base interactions energy: -1725.670 where: short stacking energy: -731.177 Base-Backbone interact. energy: -2.527 local terms energy: -719.235217 where: bonds (distance) C4'-P energy: -121.797 bonds (distance) P-C4' energy: -126.406 flat angles C4'-P-C4' energy: -157.717 flat angles P-C4'-P energy: -92.800 tors. eta vs tors. theta energy: -220.515 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2302.201866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.201866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.025858 (E_RNA) where: Base-Base interactions energy: -1657.194 where: short stacking energy: -692.842 Base-Backbone interact. energy: -4.648 local terms energy: -645.184327 where: bonds (distance) C4'-P energy: -114.921 bonds (distance) P-C4' energy: -122.318 flat angles C4'-P-C4' energy: -126.234 flat angles P-C4'-P energy: -95.292 tors. eta vs tors. theta energy: -186.419 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2218.370081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.370081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.304696 (E_RNA) where: Base-Base interactions energy: -1581.488 where: short stacking energy: -655.418 Base-Backbone interact. energy: 0.114 local terms energy: -640.930688 where: bonds (distance) C4'-P energy: -104.968 bonds (distance) P-C4' energy: -118.316 flat angles C4'-P-C4' energy: -130.137 flat angles P-C4'-P energy: -96.454 tors. eta vs tors. theta energy: -191.055 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -2210.006881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.006881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.537685 (E_RNA) where: Base-Base interactions energy: -1579.242 where: short stacking energy: -659.178 Base-Backbone interact. energy: 3.314 local terms energy: -638.609970 where: bonds (distance) C4'-P energy: -99.895 bonds (distance) P-C4' energy: -136.546 flat angles C4'-P-C4' energy: -125.582 flat angles P-C4'-P energy: -80.906 tors. eta vs tors. theta energy: -195.680 Dist. restrs. and SS energy: 4.531 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2870.444779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.444779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.677317 (E_RNA) where: Base-Base interactions energy: -2024.528 where: short stacking energy: -883.154 Base-Backbone interact. energy: -2.440 local terms energy: -844.708983 where: bonds (distance) C4'-P energy: -151.576 bonds (distance) P-C4' energy: -146.237 flat angles C4'-P-C4' energy: -171.712 flat angles P-C4'-P energy: -116.725 tors. eta vs tors. theta energy: -258.459 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2793.997899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.997899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.849794 (E_RNA) where: Base-Base interactions energy: -1993.960 where: short stacking energy: -865.383 Base-Backbone interact. energy: -1.778 local terms energy: -801.112361 where: bonds (distance) C4'-P energy: -128.047 bonds (distance) P-C4' energy: -129.302 flat angles C4'-P-C4' energy: -169.775 flat angles P-C4'-P energy: -108.403 tors. eta vs tors. theta energy: -265.586 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2739.743782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.743782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.988643 (E_RNA) where: Base-Base interactions energy: -1942.091 where: short stacking energy: -846.747 Base-Backbone interact. energy: 1.025 local terms energy: -802.923051 where: bonds (distance) C4'-P energy: -132.413 bonds (distance) P-C4' energy: -152.730 flat angles C4'-P-C4' energy: -174.232 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -246.290 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2667.794609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.794609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.218759 (E_RNA) where: Base-Base interactions energy: -1894.958 where: short stacking energy: -823.759 Base-Backbone interact. energy: -4.132 local terms energy: -773.129317 where: bonds (distance) C4'-P energy: -140.475 bonds (distance) P-C4' energy: -139.826 flat angles C4'-P-C4' energy: -160.086 flat angles P-C4'-P energy: -98.281 tors. eta vs tors. theta energy: -234.462 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2586.949435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.949435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.749783 (E_RNA) where: Base-Base interactions energy: -1844.674 where: short stacking energy: -767.586 Base-Backbone interact. energy: -1.449 local terms energy: -743.626439 where: bonds (distance) C4'-P energy: -125.717 bonds (distance) P-C4' energy: -130.835 flat angles C4'-P-C4' energy: -163.075 flat angles P-C4'-P energy: -102.611 tors. eta vs tors. theta energy: -221.389 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2506.144919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.144919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.475312 (E_RNA) where: Base-Base interactions energy: -1742.814 where: short stacking energy: -743.932 Base-Backbone interact. energy: -1.743 local terms energy: -765.918598 where: bonds (distance) C4'-P energy: -110.993 bonds (distance) P-C4' energy: -147.476 flat angles C4'-P-C4' energy: -158.387 flat angles P-C4'-P energy: -118.523 tors. eta vs tors. theta energy: -230.539 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2388.349970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.349970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.654324 (E_RNA) where: Base-Base interactions energy: -1668.648 where: short stacking energy: -723.749 Base-Backbone interact. energy: -0.487 local terms energy: -722.519272 where: bonds (distance) C4'-P energy: -125.228 bonds (distance) P-C4' energy: -134.224 flat angles C4'-P-C4' energy: -144.181 flat angles P-C4'-P energy: -103.845 tors. eta vs tors. theta energy: -215.041 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2273.153766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.153766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.105735 (E_RNA) where: Base-Base interactions energy: -1642.613 where: short stacking energy: -675.116 Base-Backbone interact. energy: -2.445 local terms energy: -631.047108 where: bonds (distance) C4'-P energy: -107.890 bonds (distance) P-C4' energy: -115.850 flat angles C4'-P-C4' energy: -151.740 flat angles P-C4'-P energy: -73.469 tors. eta vs tors. theta energy: -182.099 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: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2191.424824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.424824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.869422 (E_RNA) where: Base-Base interactions energy: -1545.812 where: short stacking energy: -660.458 Base-Backbone interact. energy: -6.557 local terms energy: -643.500686 where: bonds (distance) C4'-P energy: -124.434 bonds (distance) P-C4' energy: -107.322 flat angles C4'-P-C4' energy: -127.956 flat angles P-C4'-P energy: -82.844 tors. eta vs tors. theta energy: -200.944 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -2186.747093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.747093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.150557 (E_RNA) where: Base-Base interactions energy: -1556.736 where: short stacking energy: -652.395 Base-Backbone interact. energy: 1.016 local terms energy: -635.430143 where: bonds (distance) C4'-P energy: -103.263 bonds (distance) P-C4' energy: -123.131 flat angles C4'-P-C4' energy: -142.085 flat angles P-C4'-P energy: -76.356 tors. eta vs tors. theta energy: -190.595 Dist. restrs. and SS energy: 4.403 (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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2859.647082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.647082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.116654 (E_RNA) where: Base-Base interactions energy: -2029.943 where: short stacking energy: -898.061 Base-Backbone interact. energy: -3.218 local terms energy: -827.955715 where: bonds (distance) C4'-P energy: -139.963 bonds (distance) P-C4' energy: -148.010 flat angles C4'-P-C4' energy: -162.486 flat angles P-C4'-P energy: -116.652 tors. eta vs tors. theta energy: -260.844 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2820.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.482815 (E_RNA) where: Base-Base interactions energy: -1987.889 where: short stacking energy: -856.153 Base-Backbone interact. energy: 0.778 local terms energy: -839.372028 where: bonds (distance) C4'-P energy: -149.478 bonds (distance) P-C4' energy: -147.952 flat angles C4'-P-C4' energy: -167.340 flat angles P-C4'-P energy: -114.281 tors. eta vs tors. theta energy: -260.320 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2758.564504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.564504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.021704 (E_RNA) where: Base-Base interactions energy: -1946.936 where: short stacking energy: -814.246 Base-Backbone interact. energy: -0.831 local terms energy: -813.255476 where: bonds (distance) C4'-P energy: -146.624 bonds (distance) P-C4' energy: -133.116 flat angles C4'-P-C4' energy: -161.927 flat angles P-C4'-P energy: -125.301 tors. eta vs tors. theta energy: -246.287 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2676.889765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.889765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.108215 (E_RNA) where: Base-Base interactions energy: -1902.272 where: short stacking energy: -794.710 Base-Backbone interact. energy: -3.134 local terms energy: -775.702113 where: bonds (distance) C4'-P energy: -125.252 bonds (distance) P-C4' energy: -131.405 flat angles C4'-P-C4' energy: -169.166 flat angles P-C4'-P energy: -114.030 tors. eta vs tors. theta energy: -235.850 Dist. restrs. and SS energy: 4.218 (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: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2554.906653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.906653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.391479 (E_RNA) where: Base-Base interactions energy: -1797.377 where: short stacking energy: -762.195 Base-Backbone interact. energy: -0.878 local terms energy: -761.136047 where: bonds (distance) C4'-P energy: -134.537 bonds (distance) P-C4' energy: -139.848 flat angles C4'-P-C4' energy: -165.952 flat angles P-C4'-P energy: -108.519 tors. eta vs tors. theta energy: -212.279 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2540.946561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.946561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.888029 (E_RNA) where: Base-Base interactions energy: -1793.904 where: short stacking energy: -743.059 Base-Backbone interact. energy: -2.200 local terms energy: -746.784196 where: bonds (distance) C4'-P energy: -123.495 bonds (distance) P-C4' energy: -115.930 flat angles C4'-P-C4' energy: -156.816 flat angles P-C4'-P energy: -114.136 tors. eta vs tors. theta energy: -236.408 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2430.551380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.551380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.822735 (E_RNA) where: Base-Base interactions energy: -1707.656 where: short stacking energy: -731.342 Base-Backbone interact. energy: -0.056 local terms energy: -728.110926 where: bonds (distance) C4'-P energy: -133.857 bonds (distance) P-C4' energy: -125.690 flat angles C4'-P-C4' energy: -152.742 flat angles P-C4'-P energy: -93.640 tors. eta vs tors. theta energy: -222.182 Dist. restrs. and SS energy: 5.271 (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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2287.746103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.746103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.372096 (E_RNA) where: Base-Base interactions energy: -1644.706 where: short stacking energy: -660.933 Base-Backbone interact. energy: -1.133 local terms energy: -645.532992 where: bonds (distance) C4'-P energy: -119.904 bonds (distance) P-C4' energy: -119.103 flat angles C4'-P-C4' energy: -133.312 flat angles P-C4'-P energy: -89.413 tors. eta vs tors. theta energy: -183.801 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2211.836452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.836452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.689445 (E_RNA) where: Base-Base interactions energy: -1569.830 where: short stacking energy: -656.826 Base-Backbone interact. energy: 0.129 local terms energy: -646.988935 where: bonds (distance) C4'-P energy: -101.769 bonds (distance) P-C4' energy: -142.744 flat angles C4'-P-C4' energy: -135.030 flat angles P-C4'-P energy: -74.970 tors. eta vs tors. theta energy: -192.477 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -2158.742481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.742481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.300221 (E_RNA) where: Base-Base interactions energy: -1534.791 where: short stacking energy: -612.938 Base-Backbone interact. energy: -1.011 local terms energy: -630.498947 where: bonds (distance) C4'-P energy: -98.173 bonds (distance) P-C4' energy: -116.757 flat angles C4'-P-C4' energy: -139.207 flat angles P-C4'-P energy: -88.985 tors. eta vs tors. theta energy: -187.377 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2845.549627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.549627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.112609 (E_RNA) where: Base-Base interactions energy: -1997.248 where: short stacking energy: -846.224 Base-Backbone interact. energy: -5.664 local terms energy: -845.200372 where: bonds (distance) C4'-P energy: -138.988 bonds (distance) P-C4' energy: -144.335 flat angles C4'-P-C4' energy: -168.996 flat angles P-C4'-P energy: -126.563 tors. eta vs tors. theta energy: -266.319 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2821.112695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.112695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.789604 (E_RNA) where: Base-Base interactions energy: -1964.514 where: short stacking energy: -862.796 Base-Backbone interact. energy: -0.644 local terms energy: -857.631083 where: bonds (distance) C4'-P energy: -149.228 bonds (distance) P-C4' energy: -148.571 flat angles C4'-P-C4' energy: -171.199 flat angles P-C4'-P energy: -118.594 tors. eta vs tors. theta energy: -270.039 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2749.307230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.307230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.654484 (E_RNA) where: Base-Base interactions energy: -1956.099 where: short stacking energy: -832.939 Base-Backbone interact. energy: -1.146 local terms energy: -796.409892 where: bonds (distance) C4'-P energy: -137.569 bonds (distance) P-C4' energy: -136.270 flat angles C4'-P-C4' energy: -162.687 flat angles P-C4'-P energy: -108.098 tors. eta vs tors. theta energy: -251.785 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2686.400158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.400158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.730860 (E_RNA) where: Base-Base interactions energy: -1929.215 where: short stacking energy: -812.164 Base-Backbone interact. energy: -0.602 local terms energy: -759.913325 where: bonds (distance) C4'-P energy: -127.596 bonds (distance) P-C4' energy: -130.371 flat angles C4'-P-C4' energy: -153.304 flat angles P-C4'-P energy: -98.993 tors. eta vs tors. theta energy: -249.650 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2488.306097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.306097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.633398 (E_RNA) where: Base-Base interactions energy: -1757.920 where: short stacking energy: -745.511 Base-Backbone interact. energy: -0.876 local terms energy: -731.837387 where: bonds (distance) C4'-P energy: -118.596 bonds (distance) P-C4' energy: -147.362 flat angles C4'-P-C4' energy: -148.385 flat angles P-C4'-P energy: -92.401 tors. eta vs tors. theta energy: -225.093 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2530.425659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.425659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.359584 (E_RNA) where: Base-Base interactions energy: -1791.848 where: short stacking energy: -763.126 Base-Backbone interact. energy: -1.122 local terms energy: -741.389052 where: bonds (distance) C4'-P energy: -135.860 bonds (distance) P-C4' energy: -130.522 flat angles C4'-P-C4' energy: -161.208 flat angles P-C4'-P energy: -83.044 tors. eta vs tors. theta energy: -230.756 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2432.672591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.672591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.732331 (E_RNA) where: Base-Base interactions energy: -1717.318 where: short stacking energy: -729.333 Base-Backbone interact. energy: 2.537 local terms energy: -723.950799 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -129.173 flat angles C4'-P-C4' energy: -146.092 flat angles P-C4'-P energy: -94.491 tors. eta vs tors. theta energy: -223.129 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2298.604088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.604088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.885044 (E_RNA) where: Base-Base interactions energy: -1629.424 where: short stacking energy: -665.972 Base-Backbone interact. energy: -1.831 local terms energy: -669.630260 where: bonds (distance) C4'-P energy: -107.982 bonds (distance) P-C4' energy: -120.073 flat angles C4'-P-C4' energy: -150.573 flat angles P-C4'-P energy: -95.126 tors. eta vs tors. theta energy: -195.876 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2275.357851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.357851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.176755 (E_RNA) where: Base-Base interactions energy: -1651.252 where: short stacking energy: -672.858 Base-Backbone interact. energy: -3.248 local terms energy: -632.677375 where: bonds (distance) C4'-P energy: -113.825 bonds (distance) P-C4' energy: -120.036 flat angles C4'-P-C4' energy: -133.937 flat angles P-C4'-P energy: -68.270 tors. eta vs tors. theta energy: -196.609 Dist. restrs. and SS energy: 11.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -2136.257238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.257238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.911871 (E_RNA) where: Base-Base interactions energy: -1535.526 where: short stacking energy: -654.164 Base-Backbone interact. energy: 0.518 local terms energy: -610.903877 where: bonds (distance) C4'-P energy: -97.206 bonds (distance) P-C4' energy: -106.198 flat angles C4'-P-C4' energy: -134.228 flat angles P-C4'-P energy: -87.096 tors. eta vs tors. theta energy: -186.176 Dist. restrs. and SS energy: 9.655 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2828.686222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.686222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.553026 (E_RNA) where: Base-Base interactions energy: -1989.852 where: short stacking energy: -854.790 Base-Backbone interact. energy: -3.513 local terms energy: -837.187993 where: bonds (distance) C4'-P energy: -134.854 bonds (distance) P-C4' energy: -151.364 flat angles C4'-P-C4' energy: -174.671 flat angles P-C4'-P energy: -121.263 tors. eta vs tors. theta energy: -255.036 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2848.900998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.900998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.575020 (E_RNA) where: Base-Base interactions energy: -1989.180 where: short stacking energy: -855.750 Base-Backbone interact. energy: -2.873 local terms energy: -859.521134 where: bonds (distance) C4'-P energy: -146.701 bonds (distance) P-C4' energy: -146.745 flat angles C4'-P-C4' energy: -172.701 flat angles P-C4'-P energy: -119.532 tors. eta vs tors. theta energy: -273.842 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2744.586289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.586289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.836423 (E_RNA) where: Base-Base interactions energy: -1931.674 where: short stacking energy: -847.053 Base-Backbone interact. energy: 0.043 local terms energy: -818.205247 where: bonds (distance) C4'-P energy: -126.244 bonds (distance) P-C4' energy: -141.551 flat angles C4'-P-C4' energy: -173.380 flat angles P-C4'-P energy: -123.022 tors. eta vs tors. theta energy: -254.008 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2707.999631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.999631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.192063 (E_RNA) where: Base-Base interactions energy: -1926.286 where: short stacking energy: -832.057 Base-Backbone interact. energy: -2.198 local terms energy: -784.707900 where: bonds (distance) C4'-P energy: -141.426 bonds (distance) P-C4' energy: -122.663 flat angles C4'-P-C4' energy: -162.358 flat angles P-C4'-P energy: -109.704 tors. eta vs tors. theta energy: -248.557 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2515.664348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.664348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.324102 (E_RNA) where: Base-Base interactions energy: -1758.631 where: short stacking energy: -759.072 Base-Backbone interact. energy: 0.683 local terms energy: -760.376151 where: bonds (distance) C4'-P energy: -133.525 bonds (distance) P-C4' energy: -143.252 flat angles C4'-P-C4' energy: -167.828 flat angles P-C4'-P energy: -94.730 tors. eta vs tors. theta energy: -221.041 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2534.699581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.699581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.842465 (E_RNA) where: Base-Base interactions energy: -1800.514 where: short stacking energy: -766.203 Base-Backbone interact. energy: -1.935 local terms energy: -735.393163 where: bonds (distance) C4'-P energy: -98.929 bonds (distance) P-C4' energy: -140.633 flat angles C4'-P-C4' energy: -167.689 flat angles P-C4'-P energy: -101.354 tors. eta vs tors. theta energy: -226.789 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2449.471624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.471624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.316242 (E_RNA) where: Base-Base interactions energy: -1766.477 where: short stacking energy: -740.007 Base-Backbone interact. energy: 1.800 local terms energy: -687.639931 where: bonds (distance) C4'-P energy: -110.312 bonds (distance) P-C4' energy: -130.814 flat angles C4'-P-C4' energy: -146.383 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -212.231 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2393.879967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.879967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.740733 (E_RNA) where: Base-Base interactions energy: -1694.228 where: short stacking energy: -706.868 Base-Backbone interact. energy: -2.399 local terms energy: -706.114117 where: bonds (distance) C4'-P energy: -117.158 bonds (distance) P-C4' energy: -128.756 flat angles C4'-P-C4' energy: -158.309 flat angles P-C4'-P energy: -90.696 tors. eta vs tors. theta energy: -211.195 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2256.693001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.693001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.414071 (E_RNA) where: Base-Base interactions energy: -1614.157 where: short stacking energy: -677.685 Base-Backbone interact. energy: 0.724 local terms energy: -646.981365 where: bonds (distance) C4'-P energy: -115.580 bonds (distance) P-C4' energy: -110.173 flat angles C4'-P-C4' energy: -139.271 flat angles P-C4'-P energy: -84.837 tors. eta vs tors. theta energy: -197.120 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -2115.291842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.291842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.170856 (E_RNA) where: Base-Base interactions energy: -1505.472 where: short stacking energy: -621.260 Base-Backbone interact. energy: 1.575 local terms energy: -620.274328 where: bonds (distance) C4'-P energy: -94.313 bonds (distance) P-C4' energy: -122.930 flat angles C4'-P-C4' energy: -142.171 flat angles P-C4'-P energy: -84.207 tors. eta vs tors. theta energy: -176.653 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2837.072690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.072690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.108370 (E_RNA) where: Base-Base interactions energy: -1973.879 where: short stacking energy: -856.725 Base-Backbone interact. energy: -1.426 local terms energy: -863.803478 where: bonds (distance) C4'-P energy: -150.073 bonds (distance) P-C4' energy: -148.234 flat angles C4'-P-C4' energy: -176.897 flat angles P-C4'-P energy: -120.005 tors. eta vs tors. theta energy: -268.594 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2822.060914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.060914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.953570 (E_RNA) where: Base-Base interactions energy: -2001.283 where: short stacking energy: -868.337 Base-Backbone interact. energy: -2.784 local terms energy: -819.885757 where: bonds (distance) C4'-P energy: -134.113 bonds (distance) P-C4' energy: -138.914 flat angles C4'-P-C4' energy: -165.389 flat angles P-C4'-P energy: -117.191 tors. eta vs tors. theta energy: -264.279 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2749.582804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.582804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.294856 (E_RNA) where: Base-Base interactions energy: -1947.109 where: short stacking energy: -824.866 Base-Backbone interact. energy: -2.601 local terms energy: -803.584564 where: bonds (distance) C4'-P energy: -138.991 bonds (distance) P-C4' energy: -130.411 flat angles C4'-P-C4' energy: -168.448 flat angles P-C4'-P energy: -113.917 tors. eta vs tors. theta energy: -251.819 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2717.439870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.439870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.134026 (E_RNA) where: Base-Base interactions energy: -1949.176 where: short stacking energy: -816.500 Base-Backbone interact. energy: 0.025 local terms energy: -770.982936 where: bonds (distance) C4'-P energy: -125.755 bonds (distance) P-C4' energy: -125.310 flat angles C4'-P-C4' energy: -169.989 flat angles P-C4'-P energy: -108.461 tors. eta vs tors. theta energy: -241.468 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2544.083373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.083373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.953684 (E_RNA) where: Base-Base interactions energy: -1786.129 where: short stacking energy: -742.549 Base-Backbone interact. energy: -1.485 local terms energy: -762.338974 where: bonds (distance) C4'-P energy: -119.043 bonds (distance) P-C4' energy: -150.726 flat angles C4'-P-C4' energy: -156.874 flat angles P-C4'-P energy: -115.220 tors. eta vs tors. theta energy: -220.475 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2525.264249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.264249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.994758 (E_RNA) where: Base-Base interactions energy: -1808.881 where: short stacking energy: -767.062 Base-Backbone interact. energy: -0.682 local terms energy: -719.432486 where: bonds (distance) C4'-P energy: -131.769 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -132.663 flat angles P-C4'-P energy: -106.607 tors. eta vs tors. theta energy: -218.643 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2480.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.774022 (E_RNA) where: Base-Base interactions energy: -1747.202 where: short stacking energy: -756.294 Base-Backbone interact. energy: -0.709 local terms energy: -734.862878 where: bonds (distance) C4'-P energy: -121.986 bonds (distance) P-C4' energy: -131.597 flat angles C4'-P-C4' energy: -154.148 flat angles P-C4'-P energy: -99.976 tors. eta vs tors. theta energy: -227.156 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2331.765611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.765611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.627191 (E_RNA) where: Base-Base interactions energy: -1683.475 where: short stacking energy: -704.045 Base-Backbone interact. energy: 0.020 local terms energy: -652.171548 where: bonds (distance) C4'-P energy: -118.305 bonds (distance) P-C4' energy: -94.100 flat angles C4'-P-C4' energy: -159.317 flat angles P-C4'-P energy: -73.407 tors. eta vs tors. theta energy: -207.043 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2246.456615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.456615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.397608 (E_RNA) where: Base-Base interactions energy: -1605.000 where: short stacking energy: -672.433 Base-Backbone interact. energy: -2.090 local terms energy: -642.307239 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -125.524 flat angles C4'-P-C4' energy: -147.329 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -186.933 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -2185.754638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.754638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.681677 (E_RNA) where: Base-Base interactions energy: -1558.932 where: short stacking energy: -622.874 Base-Backbone interact. energy: -0.850 local terms energy: -633.900404 where: bonds (distance) C4'-P energy: -110.555 bonds (distance) P-C4' energy: -120.175 flat angles C4'-P-C4' energy: -133.639 flat angles P-C4'-P energy: -83.184 tors. eta vs tors. theta energy: -186.348 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2881.838403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.571543 (E_RNA) where: Base-Base interactions energy: -2020.053 where: short stacking energy: -869.408 Base-Backbone interact. energy: -1.174 local terms energy: -863.344595 where: bonds (distance) C4'-P energy: -155.194 bonds (distance) P-C4' energy: -154.054 flat angles C4'-P-C4' energy: -173.506 flat angles P-C4'-P energy: -118.291 tors. eta vs tors. theta energy: -262.299 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2832.480204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.480204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.535538 (E_RNA) where: Base-Base interactions energy: -1977.235 where: short stacking energy: -842.036 Base-Backbone interact. energy: -4.109 local terms energy: -853.191012 where: bonds (distance) C4'-P energy: -143.347 bonds (distance) P-C4' energy: -152.467 flat angles C4'-P-C4' energy: -173.372 flat angles P-C4'-P energy: -119.105 tors. eta vs tors. theta energy: -264.901 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2741.203048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.203048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.916002 (E_RNA) where: Base-Base interactions energy: -1935.737 where: short stacking energy: -828.172 Base-Backbone interact. energy: -3.332 local terms energy: -806.847462 where: bonds (distance) C4'-P energy: -128.488 bonds (distance) P-C4' energy: -144.358 flat angles C4'-P-C4' energy: -178.998 flat angles P-C4'-P energy: -116.761 tors. eta vs tors. theta energy: -238.241 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2681.765897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.765897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.021556 (E_RNA) where: Base-Base interactions energy: -1896.127 where: short stacking energy: -815.763 Base-Backbone interact. energy: -3.469 local terms energy: -786.426077 where: bonds (distance) C4'-P energy: -132.952 bonds (distance) P-C4' energy: -129.295 flat angles C4'-P-C4' energy: -162.273 flat angles P-C4'-P energy: -112.228 tors. eta vs tors. theta energy: -249.678 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2529.305260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.305260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.921687 (E_RNA) where: Base-Base interactions energy: -1803.962 where: short stacking energy: -749.849 Base-Backbone interact. energy: 1.156 local terms energy: -729.115401 where: bonds (distance) C4'-P energy: -119.130 bonds (distance) P-C4' energy: -135.484 flat angles C4'-P-C4' energy: -149.510 flat angles P-C4'-P energy: -99.892 tors. eta vs tors. theta energy: -225.099 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2519.900205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.900205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.402183 (E_RNA) where: Base-Base interactions energy: -1773.241 where: short stacking energy: -750.950 Base-Backbone interact. energy: -1.859 local terms energy: -748.301864 where: bonds (distance) C4'-P energy: -135.819 bonds (distance) P-C4' energy: -127.667 flat angles C4'-P-C4' energy: -153.958 flat angles P-C4'-P energy: -108.311 tors. eta vs tors. theta energy: -222.547 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2461.242447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.242447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.286302 (E_RNA) where: Base-Base interactions energy: -1743.999 where: short stacking energy: -725.629 Base-Backbone interact. energy: 1.418 local terms energy: -722.705524 where: bonds (distance) C4'-P energy: -133.625 bonds (distance) P-C4' energy: -120.238 flat angles C4'-P-C4' energy: -152.382 flat angles P-C4'-P energy: -94.250 tors. eta vs tors. theta energy: -222.210 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2348.592116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.592116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.135565 (E_RNA) where: Base-Base interactions energy: -1666.889 where: short stacking energy: -703.984 Base-Backbone interact. energy: -1.719 local terms energy: -683.527200 where: bonds (distance) C4'-P energy: -126.027 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -151.226 flat angles P-C4'-P energy: -79.067 tors. eta vs tors. theta energy: -217.179 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2214.240023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.240023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.967252 (E_RNA) where: Base-Base interactions energy: -1560.812 where: short stacking energy: -640.829 Base-Backbone interact. energy: -3.800 local terms energy: -656.354350 where: bonds (distance) C4'-P energy: -124.313 bonds (distance) P-C4' energy: -119.258 flat angles C4'-P-C4' energy: -139.263 flat angles P-C4'-P energy: -81.004 tors. eta vs tors. theta energy: -192.516 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -2239.567310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.567310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.852139 (E_RNA) where: Base-Base interactions energy: -1593.987 where: short stacking energy: -658.666 Base-Backbone interact. energy: 3.819 local terms energy: -652.683444 where: bonds (distance) C4'-P energy: -116.270 bonds (distance) P-C4' energy: -99.456 flat angles C4'-P-C4' energy: -143.837 flat angles P-C4'-P energy: -100.891 tors. eta vs tors. theta energy: -192.228 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2871.703583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.142175 (E_RNA) where: Base-Base interactions energy: -2022.326 where: short stacking energy: -875.524 Base-Backbone interact. energy: -2.632 local terms energy: -848.184625 where: bonds (distance) C4'-P energy: -143.723 bonds (distance) P-C4' energy: -150.544 flat angles C4'-P-C4' energy: -175.865 flat angles P-C4'-P energy: -114.770 tors. eta vs tors. theta energy: -263.281 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2815.666563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.666563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.068021 (E_RNA) where: Base-Base interactions energy: -1954.844 where: short stacking energy: -855.405 Base-Backbone interact. energy: -1.712 local terms energy: -860.512581 where: bonds (distance) C4'-P energy: -141.813 bonds (distance) P-C4' energy: -155.475 flat angles C4'-P-C4' energy: -177.263 flat angles P-C4'-P energy: -121.358 tors. eta vs tors. theta energy: -264.604 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2750.433470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.433470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.821883 (E_RNA) where: Base-Base interactions energy: -1928.784 where: short stacking energy: -814.119 Base-Backbone interact. energy: -3.372 local terms energy: -822.666020 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -146.432 flat angles C4'-P-C4' energy: -177.565 flat angles P-C4'-P energy: -111.174 tors. eta vs tors. theta energy: -248.173 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2680.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.945026 (E_RNA) where: Base-Base interactions energy: -1890.297 where: short stacking energy: -810.062 Base-Backbone interact. energy: -3.538 local terms energy: -790.110217 where: bonds (distance) C4'-P energy: -143.508 bonds (distance) P-C4' energy: -133.516 flat angles C4'-P-C4' energy: -158.371 flat angles P-C4'-P energy: -109.751 tors. eta vs tors. theta energy: -244.964 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2507.897239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.897239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.707924 (E_RNA) where: Base-Base interactions energy: -1784.885 where: short stacking energy: -774.136 Base-Backbone interact. energy: 1.811 local terms energy: -726.633697 where: bonds (distance) C4'-P energy: -117.014 bonds (distance) P-C4' energy: -108.882 flat angles C4'-P-C4' energy: -163.667 flat angles P-C4'-P energy: -116.553 tors. eta vs tors. theta energy: -220.517 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2481.315229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.315229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.021299 (E_RNA) where: Base-Base interactions energy: -1753.720 where: short stacking energy: -734.115 Base-Backbone interact. energy: -1.831 local terms energy: -727.470091 where: bonds (distance) C4'-P energy: -128.844 bonds (distance) P-C4' energy: -115.825 flat angles C4'-P-C4' energy: -157.579 flat angles P-C4'-P energy: -95.973 tors. eta vs tors. theta energy: -229.248 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2499.163177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.163177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.023420 (E_RNA) where: Base-Base interactions energy: -1777.608 where: short stacking energy: -763.381 Base-Backbone interact. energy: -0.689 local terms energy: -725.725899 where: bonds (distance) C4'-P energy: -115.167 bonds (distance) P-C4' energy: -114.276 flat angles C4'-P-C4' energy: -151.444 flat angles P-C4'-P energy: -106.561 tors. eta vs tors. theta energy: -238.278 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2361.441908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.441908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.909134 (E_RNA) where: Base-Base interactions energy: -1667.664 where: short stacking energy: -697.633 Base-Backbone interact. energy: -1.426 local terms energy: -696.819648 where: bonds (distance) C4'-P energy: -121.963 bonds (distance) P-C4' energy: -126.513 flat angles C4'-P-C4' energy: -143.758 flat angles P-C4'-P energy: -95.743 tors. eta vs tors. theta energy: -208.843 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2234.172510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.172510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.228131 (E_RNA) where: Base-Base interactions energy: -1622.097 where: short stacking energy: -691.950 Base-Backbone interact. energy: -1.635 local terms energy: -617.496861 where: bonds (distance) C4'-P energy: -104.815 bonds (distance) P-C4' energy: -91.660 flat angles C4'-P-C4' energy: -143.843 flat angles P-C4'-P energy: -80.025 tors. eta vs tors. theta energy: -197.153 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -2179.917974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.917974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.510422 (E_RNA) where: Base-Base interactions energy: -1534.552 where: short stacking energy: -625.755 Base-Backbone interact. energy: 0.619 local terms energy: -649.577022 where: bonds (distance) C4'-P energy: -120.988 bonds (distance) P-C4' energy: -110.209 flat angles C4'-P-C4' energy: -142.608 flat angles P-C4'-P energy: -80.308 tors. eta vs tors. theta energy: -195.465 Dist. restrs. and SS energy: 3.592 (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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2853.379505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.379505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.477606 (E_RNA) where: Base-Base interactions energy: -1997.674 where: short stacking energy: -846.857 Base-Backbone interact. energy: -0.939 local terms energy: -856.864383 where: bonds (distance) C4'-P energy: -140.416 bonds (distance) P-C4' energy: -142.437 flat angles C4'-P-C4' energy: -175.774 flat angles P-C4'-P energy: -131.608 tors. eta vs tors. theta energy: -266.629 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2787.439634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.439634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.178850 (E_RNA) where: Base-Base interactions energy: -1955.295 where: short stacking energy: -848.556 Base-Backbone interact. energy: -3.773 local terms energy: -831.111358 where: bonds (distance) C4'-P energy: -152.931 bonds (distance) P-C4' energy: -142.925 flat angles C4'-P-C4' energy: -159.076 flat angles P-C4'-P energy: -120.315 tors. eta vs tors. theta energy: -255.865 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2752.150247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.150247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.041608 (E_RNA) where: Base-Base interactions energy: -1924.433 where: short stacking energy: -824.013 Base-Backbone interact. energy: -1.384 local terms energy: -828.224572 where: bonds (distance) C4'-P energy: -129.078 bonds (distance) P-C4' energy: -151.982 flat angles C4'-P-C4' energy: -178.061 flat angles P-C4'-P energy: -112.327 tors. eta vs tors. theta energy: -256.777 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2669.025000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.025000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.007469 (E_RNA) where: Base-Base interactions energy: -1889.228 where: short stacking energy: -802.144 Base-Backbone interact. energy: -1.267 local terms energy: -781.513076 where: bonds (distance) C4'-P energy: -130.768 bonds (distance) P-C4' energy: -121.747 flat angles C4'-P-C4' energy: -169.943 flat angles P-C4'-P energy: -110.293 tors. eta vs tors. theta energy: -248.762 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2507.065599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.065599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.923838 (E_RNA) where: Base-Base interactions energy: -1752.878 where: short stacking energy: -749.955 Base-Backbone interact. energy: -2.355 local terms energy: -753.690527 where: bonds (distance) C4'-P energy: -125.455 bonds (distance) P-C4' energy: -146.866 flat angles C4'-P-C4' energy: -151.557 flat angles P-C4'-P energy: -109.393 tors. eta vs tors. theta energy: -220.419 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2479.651287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.651287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.939976 (E_RNA) where: Base-Base interactions energy: -1744.226 where: short stacking energy: -730.446 Base-Backbone interact. energy: -2.206 local terms energy: -738.507622 where: bonds (distance) C4'-P energy: -136.533 bonds (distance) P-C4' energy: -116.639 flat angles C4'-P-C4' energy: -153.160 flat angles P-C4'-P energy: -91.362 tors. eta vs tors. theta energy: -240.814 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2404.576960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.576960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.405235 (E_RNA) where: Base-Base interactions energy: -1694.013 where: short stacking energy: -708.821 Base-Backbone interact. energy: -1.335 local terms energy: -715.057944 where: bonds (distance) C4'-P energy: -136.022 bonds (distance) P-C4' energy: -108.981 flat angles C4'-P-C4' energy: -148.425 flat angles P-C4'-P energy: -94.530 tors. eta vs tors. theta energy: -227.100 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2346.629686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.794906 (E_RNA) where: Base-Base interactions energy: -1656.131 where: short stacking energy: -702.666 Base-Backbone interact. energy: 0.352 local terms energy: -693.016154 where: bonds (distance) C4'-P energy: -112.429 bonds (distance) P-C4' energy: -127.462 flat angles C4'-P-C4' energy: -145.618 flat angles P-C4'-P energy: -88.541 tors. eta vs tors. theta energy: -218.966 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2263.782031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.782031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.887844 (E_RNA) where: Base-Base interactions energy: -1608.843 where: short stacking energy: -679.119 Base-Backbone interact. energy: -3.695 local terms energy: -659.349778 where: bonds (distance) C4'-P energy: -116.619 bonds (distance) P-C4' energy: -124.615 flat angles C4'-P-C4' energy: -129.340 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -209.672 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -2149.950247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.950247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.805741 (E_RNA) where: Base-Base interactions energy: -1566.108 where: short stacking energy: -634.871 Base-Backbone interact. energy: 0.513 local terms energy: -590.211198 where: bonds (distance) C4'-P energy: -109.733 bonds (distance) P-C4' energy: -92.195 flat angles C4'-P-C4' energy: -135.020 flat angles P-C4'-P energy: -57.453 tors. eta vs tors. theta energy: -195.810 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2849.811857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.811857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.436064 (E_RNA) where: Base-Base interactions energy: -2007.145 where: short stacking energy: -873.633 Base-Backbone interact. energy: -3.513 local terms energy: -840.777215 where: bonds (distance) C4'-P energy: -138.399 bonds (distance) P-C4' energy: -144.195 flat angles C4'-P-C4' energy: -171.934 flat angles P-C4'-P energy: -121.961 tors. eta vs tors. theta energy: -264.288 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2818.262143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.262143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.939448 (E_RNA) where: Base-Base interactions energy: -1980.333 where: short stacking energy: -845.054 Base-Backbone interact. energy: 0.419 local terms energy: -841.025667 where: bonds (distance) C4'-P energy: -153.785 bonds (distance) P-C4' energy: -142.228 flat angles C4'-P-C4' energy: -169.781 flat angles P-C4'-P energy: -119.979 tors. eta vs tors. theta energy: -255.252 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2738.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.978226 (E_RNA) where: Base-Base interactions energy: -1915.697 where: short stacking energy: -813.872 Base-Backbone interact. energy: -2.196 local terms energy: -822.085526 where: bonds (distance) C4'-P energy: -149.370 bonds (distance) P-C4' energy: -150.587 flat angles C4'-P-C4' energy: -163.402 flat angles P-C4'-P energy: -106.676 tors. eta vs tors. theta energy: -252.050 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2679.687679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.687679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.762732 (E_RNA) where: Base-Base interactions energy: -1870.787 where: short stacking energy: -801.568 Base-Backbone interact. energy: 1.835 local terms energy: -813.810718 where: bonds (distance) C4'-P energy: -144.253 bonds (distance) P-C4' energy: -134.391 flat angles C4'-P-C4' energy: -175.587 flat angles P-C4'-P energy: -112.170 tors. eta vs tors. theta energy: -247.409 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2504.078577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.078577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.197153 (E_RNA) where: Base-Base interactions energy: -1758.195 where: short stacking energy: -759.396 Base-Backbone interact. energy: -2.413 local terms energy: -747.588471 where: bonds (distance) C4'-P energy: -120.782 bonds (distance) P-C4' energy: -133.225 flat angles C4'-P-C4' energy: -160.342 flat angles P-C4'-P energy: -93.935 tors. eta vs tors. theta energy: -239.305 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: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2470.295662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.295662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.389594 (E_RNA) where: Base-Base interactions energy: -1747.512 where: short stacking energy: -746.390 Base-Backbone interact. energy: -4.066 local terms energy: -725.811394 where: bonds (distance) C4'-P energy: -120.185 bonds (distance) P-C4' energy: -129.443 flat angles C4'-P-C4' energy: -144.285 flat angles P-C4'-P energy: -97.533 tors. eta vs tors. theta energy: -234.365 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2405.027589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.027589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.218960 (E_RNA) where: Base-Base interactions energy: -1701.877 where: short stacking energy: -704.396 Base-Backbone interact. energy: -2.660 local terms energy: -703.682094 where: bonds (distance) C4'-P energy: -135.134 bonds (distance) P-C4' energy: -111.522 flat angles C4'-P-C4' energy: -149.123 flat angles P-C4'-P energy: -89.804 tors. eta vs tors. theta energy: -218.100 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2366.358017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.358017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.568532 (E_RNA) where: Base-Base interactions energy: -1700.236 where: short stacking energy: -693.980 Base-Backbone interact. energy: 1.408 local terms energy: -672.740290 where: bonds (distance) C4'-P energy: -110.286 bonds (distance) P-C4' energy: -124.595 flat angles C4'-P-C4' energy: -139.093 flat angles P-C4'-P energy: -93.131 tors. eta vs tors. theta energy: -205.636 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2268.967436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.967436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.722605 (E_RNA) where: Base-Base interactions energy: -1625.218 where: short stacking energy: -682.422 Base-Backbone interact. energy: 2.999 local terms energy: -652.503908 where: bonds (distance) C4'-P energy: -123.778 bonds (distance) P-C4' energy: -117.907 flat angles C4'-P-C4' energy: -131.956 flat angles P-C4'-P energy: -74.993 tors. eta vs tors. theta energy: -203.870 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -2144.470225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.470225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.507494 (E_RNA) where: Base-Base interactions energy: -1512.446 where: short stacking energy: -634.507 Base-Backbone interact. energy: 3.261 local terms energy: -644.323259 where: bonds (distance) C4'-P energy: -106.842 bonds (distance) P-C4' energy: -120.209 flat angles C4'-P-C4' energy: -138.304 flat angles P-C4'-P energy: -90.126 tors. eta vs tors. theta energy: -188.841 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2874.450457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.450457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.758271 (E_RNA) where: Base-Base interactions energy: -2016.716 where: short stacking energy: -846.490 Base-Backbone interact. energy: -1.538 local terms energy: -858.504789 where: bonds (distance) C4'-P energy: -152.619 bonds (distance) P-C4' energy: -146.726 flat angles C4'-P-C4' energy: -173.811 flat angles P-C4'-P energy: -129.165 tors. eta vs tors. theta energy: -256.184 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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2812.387044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.387044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.272995 (E_RNA) where: Base-Base interactions energy: -1990.610 where: short stacking energy: -840.388 Base-Backbone interact. energy: -3.108 local terms energy: -820.555015 where: bonds (distance) C4'-P energy: -149.350 bonds (distance) P-C4' energy: -133.768 flat angles C4'-P-C4' energy: -169.181 flat angles P-C4'-P energy: -110.493 tors. eta vs tors. theta energy: -257.764 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2711.147544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.147544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.025402 (E_RNA) where: Base-Base interactions energy: -1913.267 where: short stacking energy: -836.297 Base-Backbone interact. energy: -1.790 local terms energy: -798.968757 where: bonds (distance) C4'-P energy: -145.346 bonds (distance) P-C4' energy: -134.770 flat angles C4'-P-C4' energy: -162.841 flat angles P-C4'-P energy: -108.326 tors. eta vs tors. theta energy: -247.684 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2620.626080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.626080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.472744 (E_RNA) where: Base-Base interactions energy: -1844.305 where: short stacking energy: -786.335 Base-Backbone interact. energy: -2.020 local terms energy: -777.147911 where: bonds (distance) C4'-P energy: -118.803 bonds (distance) P-C4' energy: -145.956 flat angles C4'-P-C4' energy: -172.500 flat angles P-C4'-P energy: -101.161 tors. eta vs tors. theta energy: -238.728 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2514.854526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.854526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.723740 (E_RNA) where: Base-Base interactions energy: -1807.115 where: short stacking energy: -773.960 Base-Backbone interact. energy: -0.484 local terms energy: -710.124612 where: bonds (distance) C4'-P energy: -122.274 bonds (distance) P-C4' energy: -112.935 flat angles C4'-P-C4' energy: -145.509 flat angles P-C4'-P energy: -99.486 tors. eta vs tors. theta energy: -229.922 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2475.350116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.350116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.583392 (E_RNA) where: Base-Base interactions energy: -1725.464 where: short stacking energy: -735.661 Base-Backbone interact. energy: 0.185 local terms energy: -753.304411 where: bonds (distance) C4'-P energy: -125.630 bonds (distance) P-C4' energy: -120.953 flat angles C4'-P-C4' energy: -162.031 flat angles P-C4'-P energy: -126.894 tors. eta vs tors. theta energy: -217.796 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2411.551779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.551779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.501816 (E_RNA) where: Base-Base interactions energy: -1735.193 where: short stacking energy: -754.084 Base-Backbone interact. energy: 0.305 local terms energy: -680.613442 where: bonds (distance) C4'-P energy: -112.550 bonds (distance) P-C4' energy: -109.760 flat angles C4'-P-C4' energy: -143.632 flat angles P-C4'-P energy: -91.938 tors. eta vs tors. theta energy: -222.733 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2358.068682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.068682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.022408 (E_RNA) where: Base-Base interactions energy: -1721.941 where: short stacking energy: -697.246 Base-Backbone interact. energy: -1.724 local terms energy: -642.357577 where: bonds (distance) C4'-P energy: -91.036 bonds (distance) P-C4' energy: -110.301 flat angles C4'-P-C4' energy: -143.940 flat angles P-C4'-P energy: -86.645 tors. eta vs tors. theta energy: -210.435 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2285.487098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.487098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.953669 (E_RNA) where: Base-Base interactions energy: -1628.644 where: short stacking energy: -679.688 Base-Backbone interact. energy: -0.098 local terms energy: -661.211351 where: bonds (distance) C4'-P energy: -115.190 bonds (distance) P-C4' energy: -119.159 flat angles C4'-P-C4' energy: -126.255 flat angles P-C4'-P energy: -94.188 tors. eta vs tors. theta energy: -206.420 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -2104.443118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.443118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.144515 (E_RNA) where: Base-Base interactions energy: -1466.725 where: short stacking energy: -630.093 Base-Backbone interact. energy: 0.878 local terms energy: -646.298143 where: bonds (distance) C4'-P energy: -127.530 bonds (distance) P-C4' energy: -116.288 flat angles C4'-P-C4' energy: -140.551 flat angles P-C4'-P energy: -73.637 tors. eta vs tors. theta energy: -188.292 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2878.973346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.973346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.833028 (E_RNA) where: Base-Base interactions energy: -2003.650 where: short stacking energy: -861.203 Base-Backbone interact. energy: -2.735 local terms energy: -874.448165 where: bonds (distance) C4'-P energy: -160.149 bonds (distance) P-C4' energy: -166.780 flat angles C4'-P-C4' energy: -173.624 flat angles P-C4'-P energy: -114.266 tors. eta vs tors. theta energy: -259.629 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2791.458751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.458751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.930865 (E_RNA) where: Base-Base interactions energy: -1974.980 where: short stacking energy: -838.573 Base-Backbone interact. energy: -1.027 local terms energy: -818.923156 where: bonds (distance) C4'-P energy: -128.619 bonds (distance) P-C4' energy: -142.152 flat angles C4'-P-C4' energy: -171.779 flat angles P-C4'-P energy: -116.738 tors. eta vs tors. theta energy: -259.635 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2699.329086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.329086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.886551 (E_RNA) where: Base-Base interactions energy: -1917.064 where: short stacking energy: -842.965 Base-Backbone interact. energy: -2.178 local terms energy: -781.644670 where: bonds (distance) C4'-P energy: -121.326 bonds (distance) P-C4' energy: -140.529 flat angles C4'-P-C4' energy: -157.114 flat angles P-C4'-P energy: -105.696 tors. eta vs tors. theta energy: -256.979 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2635.146530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.146530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.969160 (E_RNA) where: Base-Base interactions energy: -1851.653 where: short stacking energy: -786.582 Base-Backbone interact. energy: -1.421 local terms energy: -784.895402 where: bonds (distance) C4'-P energy: -131.278 bonds (distance) P-C4' energy: -140.842 flat angles C4'-P-C4' energy: -162.624 flat angles P-C4'-P energy: -117.196 tors. eta vs tors. theta energy: -232.956 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: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2588.044944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.044944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.751097 (E_RNA) where: Base-Base interactions energy: -1826.838 where: short stacking energy: -780.295 Base-Backbone interact. energy: 2.588 local terms energy: -767.501328 where: bonds (distance) C4'-P energy: -124.984 bonds (distance) P-C4' energy: -140.748 flat angles C4'-P-C4' energy: -157.878 flat angles P-C4'-P energy: -111.264 tors. eta vs tors. theta energy: -232.627 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2498.913453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.913453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.960758 (E_RNA) where: Base-Base interactions energy: -1777.031 where: short stacking energy: -779.959 Base-Backbone interact. energy: -3.240 local terms energy: -721.690276 where: bonds (distance) C4'-P energy: -104.287 bonds (distance) P-C4' energy: -125.244 flat angles C4'-P-C4' energy: -150.921 flat angles P-C4'-P energy: -98.478 tors. eta vs tors. theta energy: -242.761 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2404.880938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.880938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.635840 (E_RNA) where: Base-Base interactions energy: -1715.366 where: short stacking energy: -741.264 Base-Backbone interact. energy: -2.378 local terms energy: -690.892121 where: bonds (distance) C4'-P energy: -122.614 bonds (distance) P-C4' energy: -124.766 flat angles C4'-P-C4' energy: -144.348 flat angles P-C4'-P energy: -80.171 tors. eta vs tors. theta energy: -218.993 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2360.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.519087 (E_RNA) where: Base-Base interactions energy: -1676.060 where: short stacking energy: -722.587 Base-Backbone interact. energy: -0.226 local terms energy: -691.233627 where: bonds (distance) C4'-P energy: -103.168 bonds (distance) P-C4' energy: -134.049 flat angles C4'-P-C4' energy: -153.433 flat angles P-C4'-P energy: -80.167 tors. eta vs tors. theta energy: -220.417 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -2273.889755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.889755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.393039 (E_RNA) where: Base-Base interactions energy: -1615.767 where: short stacking energy: -659.528 Base-Backbone interact. energy: 0.761 local terms energy: -661.386471 where: bonds (distance) C4'-P energy: -119.566 bonds (distance) P-C4' energy: -122.273 flat angles C4'-P-C4' energy: -137.735 flat angles P-C4'-P energy: -79.629 tors. eta vs tors. theta energy: -202.183 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -2109.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.816566 (E_RNA) where: Base-Base interactions energy: -1485.634 where: short stacking energy: -594.384 Base-Backbone interact. energy: 0.419 local terms energy: -631.601939 where: bonds (distance) C4'-P energy: -112.206 bonds (distance) P-C4' energy: -125.648 flat angles C4'-P-C4' energy: -130.294 flat angles P-C4'-P energy: -94.623 tors. eta vs tors. theta energy: -168.831 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2851.606932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.606932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.668239 (E_RNA) where: Base-Base interactions energy: -2003.398 where: short stacking energy: -866.453 Base-Backbone interact. energy: -1.083 local terms energy: -850.186834 where: bonds (distance) C4'-P energy: -134.816 bonds (distance) P-C4' energy: -150.717 flat angles C4'-P-C4' energy: -167.673 flat angles P-C4'-P energy: -133.145 tors. eta vs tors. theta energy: -263.836 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2809.731890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.731890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.562265 (E_RNA) where: Base-Base interactions energy: -1980.945 where: short stacking energy: -852.341 Base-Backbone interact. energy: -0.239 local terms energy: -830.377711 where: bonds (distance) C4'-P energy: -132.077 bonds (distance) P-C4' energy: -138.376 flat angles C4'-P-C4' energy: -180.957 flat angles P-C4'-P energy: -120.416 tors. eta vs tors. theta energy: -258.552 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2751.232306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.232306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.717502 (E_RNA) where: Base-Base interactions energy: -1921.693 where: short stacking energy: -826.079 Base-Backbone interact. energy: -1.594 local terms energy: -832.430532 where: bonds (distance) C4'-P energy: -135.774 bonds (distance) P-C4' energy: -146.951 flat angles C4'-P-C4' energy: -170.107 flat angles P-C4'-P energy: -125.399 tors. eta vs tors. theta energy: -254.199 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2628.706938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.706938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.064960 (E_RNA) where: Base-Base interactions energy: -1826.955 where: short stacking energy: -805.335 Base-Backbone interact. energy: 3.592 local terms energy: -808.702150 where: bonds (distance) C4'-P energy: -141.642 bonds (distance) P-C4' energy: -143.163 flat angles C4'-P-C4' energy: -163.922 flat angles P-C4'-P energy: -112.051 tors. eta vs tors. theta energy: -247.924 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2591.769135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.769135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.074199 (E_RNA) where: Base-Base interactions energy: -1813.807 where: short stacking energy: -772.449 Base-Backbone interact. energy: 0.491 local terms energy: -780.758491 where: bonds (distance) C4'-P energy: -126.498 bonds (distance) P-C4' energy: -137.884 flat angles C4'-P-C4' energy: -170.073 flat angles P-C4'-P energy: -109.963 tors. eta vs tors. theta energy: -236.340 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2468.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.892404 (E_RNA) where: Base-Base interactions energy: -1758.105 where: short stacking energy: -718.717 Base-Backbone interact. energy: 0.058 local terms energy: -712.844884 where: bonds (distance) C4'-P energy: -133.026 bonds (distance) P-C4' energy: -134.316 flat angles C4'-P-C4' energy: -142.052 flat angles P-C4'-P energy: -83.950 tors. eta vs tors. theta energy: -219.501 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2381.582329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.582329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.396444 (E_RNA) where: Base-Base interactions energy: -1712.465 where: short stacking energy: -718.401 Base-Backbone interact. energy: -1.828 local terms energy: -672.103785 where: bonds (distance) C4'-P energy: -112.180 bonds (distance) P-C4' energy: -116.749 flat angles C4'-P-C4' energy: -148.456 flat angles P-C4'-P energy: -88.700 tors. eta vs tors. theta energy: -206.020 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2378.064533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.064533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.752008 (E_RNA) where: Base-Base interactions energy: -1696.319 where: short stacking energy: -709.282 Base-Backbone interact. energy: -0.387 local terms energy: -689.046266 where: bonds (distance) C4'-P energy: -120.879 bonds (distance) P-C4' energy: -130.080 flat angles C4'-P-C4' energy: -139.275 flat angles P-C4'-P energy: -100.074 tors. eta vs tors. theta energy: -198.739 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2196.397026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.397026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.852058 (E_RNA) where: Base-Base interactions energy: -1560.023 where: short stacking energy: -626.261 Base-Backbone interact. energy: -3.286 local terms energy: -636.542202 where: bonds (distance) C4'-P energy: -115.790 bonds (distance) P-C4' energy: -109.766 flat angles C4'-P-C4' energy: -141.274 flat angles P-C4'-P energy: -83.621 tors. eta vs tors. theta energy: -186.091 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -2162.814030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.814030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.177092 (E_RNA) where: Base-Base interactions energy: -1539.490 where: short stacking energy: -634.447 Base-Backbone interact. energy: -0.590 local terms energy: -629.096873 where: bonds (distance) C4'-P energy: -110.570 bonds (distance) P-C4' energy: -135.916 flat angles C4'-P-C4' energy: -121.299 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -183.534 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2857.692788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.977917 (E_RNA) where: Base-Base interactions energy: -2009.476 where: short stacking energy: -868.712 Base-Backbone interact. energy: -0.782 local terms energy: -850.719985 where: bonds (distance) C4'-P energy: -154.628 bonds (distance) P-C4' energy: -147.053 flat angles C4'-P-C4' energy: -169.711 flat angles P-C4'-P energy: -109.171 tors. eta vs tors. theta energy: -270.157 Dist. restrs. and SS energy: 3.285 (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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2792.397453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.397453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.404608 (E_RNA) where: Base-Base interactions energy: -1975.251 where: short stacking energy: -839.919 Base-Backbone interact. energy: -3.245 local terms energy: -816.907956 where: bonds (distance) C4'-P energy: -137.117 bonds (distance) P-C4' energy: -142.063 flat angles C4'-P-C4' energy: -175.703 flat angles P-C4'-P energy: -120.503 tors. eta vs tors. theta energy: -241.523 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2786.729420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.729420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.538724 (E_RNA) where: Base-Base interactions energy: -1928.323 where: short stacking energy: -827.787 Base-Backbone interact. energy: -4.502 local terms energy: -856.713131 where: bonds (distance) C4'-P energy: -149.576 bonds (distance) P-C4' energy: -156.380 flat angles C4'-P-C4' energy: -176.069 flat angles P-C4'-P energy: -114.111 tors. eta vs tors. theta energy: -260.577 Dist. restrs. and SS energy: 2.809 (S_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: 320 Temperature: 1.050000 Total energy: -2656.019082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.019082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.436575 (E_RNA) where: Base-Base interactions energy: -1849.904 where: short stacking energy: -800.606 Base-Backbone interact. energy: -2.434 local terms energy: -806.098424 where: bonds (distance) C4'-P energy: -146.366 bonds (distance) P-C4' energy: -133.311 flat angles C4'-P-C4' energy: -164.019 flat angles P-C4'-P energy: -116.918 tors. eta vs tors. theta energy: -245.484 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2580.286347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.286347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.771931 (E_RNA) where: Base-Base interactions energy: -1829.072 where: short stacking energy: -761.898 Base-Backbone interact. energy: 2.368 local terms energy: -756.067898 where: bonds (distance) C4'-P energy: -130.519 bonds (distance) P-C4' energy: -128.929 flat angles C4'-P-C4' energy: -160.229 flat angles P-C4'-P energy: -108.024 tors. eta vs tors. theta energy: -228.368 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2522.886681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.886681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.963202 (E_RNA) where: Base-Base interactions energy: -1794.949 where: short stacking energy: -769.181 Base-Backbone interact. energy: -1.663 local terms energy: -730.351649 where: bonds (distance) C4'-P energy: -130.910 bonds (distance) P-C4' energy: -119.712 flat angles C4'-P-C4' energy: -151.072 flat angles P-C4'-P energy: -95.349 tors. eta vs tors. theta energy: -233.309 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2387.434792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.434792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.690866 (E_RNA) where: Base-Base interactions energy: -1675.281 where: short stacking energy: -707.224 Base-Backbone interact. energy: -1.388 local terms energy: -717.022109 where: bonds (distance) C4'-P energy: -128.826 bonds (distance) P-C4' energy: -134.531 flat angles C4'-P-C4' energy: -148.088 flat angles P-C4'-P energy: -93.464 tors. eta vs tors. theta energy: -212.113 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2351.737106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.737106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.661527 (E_RNA) where: Base-Base interactions energy: -1660.795 where: short stacking energy: -706.871 Base-Backbone interact. energy: 0.449 local terms energy: -697.316116 where: bonds (distance) C4'-P energy: -118.264 bonds (distance) P-C4' energy: -125.424 flat angles C4'-P-C4' energy: -144.955 flat angles P-C4'-P energy: -89.794 tors. eta vs tors. theta energy: -218.879 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2164.733304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.733304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.635927 (E_RNA) where: Base-Base interactions energy: -1525.826 where: short stacking energy: -636.479 Base-Backbone interact. energy: 3.742 local terms energy: -654.551877 where: bonds (distance) C4'-P energy: -105.146 bonds (distance) P-C4' energy: -134.995 flat angles C4'-P-C4' energy: -140.790 flat angles P-C4'-P energy: -94.147 tors. eta vs tors. theta energy: -179.475 Dist. restrs. and SS energy: 11.903 (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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -2106.187536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.187536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.430118 (E_RNA) where: Base-Base interactions energy: -1500.696 where: short stacking energy: -604.480 Base-Backbone interact. energy: -2.065 local terms energy: -608.669411 where: bonds (distance) C4'-P energy: -120.949 bonds (distance) P-C4' energy: -123.791 flat angles C4'-P-C4' energy: -121.771 flat angles P-C4'-P energy: -79.158 tors. eta vs tors. theta energy: -163.000 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2851.738764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.738764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.095345 (E_RNA) where: Base-Base interactions energy: -2013.297 where: short stacking energy: -879.576 Base-Backbone interact. energy: -3.959 local terms energy: -836.839059 where: bonds (distance) C4'-P energy: -119.112 bonds (distance) P-C4' energy: -148.524 flat angles C4'-P-C4' energy: -176.290 flat angles P-C4'-P energy: -127.092 tors. eta vs tors. theta energy: -265.821 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2790.980528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.980528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.699881 (E_RNA) where: Base-Base interactions energy: -1984.963 where: short stacking energy: -827.027 Base-Backbone interact. energy: 0.541 local terms energy: -810.278633 where: bonds (distance) C4'-P energy: -144.070 bonds (distance) P-C4' energy: -140.578 flat angles C4'-P-C4' energy: -153.423 flat angles P-C4'-P energy: -132.618 tors. eta vs tors. theta energy: -239.590 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2769.680783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.680783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.139225 (E_RNA) where: Base-Base interactions energy: -1940.119 where: short stacking energy: -842.104 Base-Backbone interact. energy: -0.297 local terms energy: -832.723884 where: bonds (distance) C4'-P energy: -146.080 bonds (distance) P-C4' energy: -138.655 flat angles C4'-P-C4' energy: -177.854 flat angles P-C4'-P energy: -113.062 tors. eta vs tors. theta energy: -257.072 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2624.880609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.880609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.397683 (E_RNA) where: Base-Base interactions energy: -1856.655 where: short stacking energy: -806.147 Base-Backbone interact. energy: 1.401 local terms energy: -772.143454 where: bonds (distance) C4'-P energy: -156.705 bonds (distance) P-C4' energy: -110.369 flat angles C4'-P-C4' energy: -167.389 flat angles P-C4'-P energy: -96.839 tors. eta vs tors. theta energy: -240.841 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2560.145266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.145266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.699177 (E_RNA) where: Base-Base interactions energy: -1801.365 where: short stacking energy: -730.742 Base-Backbone interact. energy: 4.730 local terms energy: -765.064688 where: bonds (distance) C4'-P energy: -135.305 bonds (distance) P-C4' energy: -150.999 flat angles C4'-P-C4' energy: -152.491 flat angles P-C4'-P energy: -97.011 tors. eta vs tors. theta energy: -229.259 Dist. restrs. and SS energy: 1.554 (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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2510.756728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.756728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.399750 (E_RNA) where: Base-Base interactions energy: -1789.511 where: short stacking energy: -758.674 Base-Backbone interact. energy: -1.680 local terms energy: -723.208850 where: bonds (distance) C4'-P energy: -127.676 bonds (distance) P-C4' energy: -116.528 flat angles C4'-P-C4' energy: -162.390 flat angles P-C4'-P energy: -93.974 tors. eta vs tors. theta energy: -222.641 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2428.284950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.284950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.038768 (E_RNA) where: Base-Base interactions energy: -1707.739 where: short stacking energy: -710.197 Base-Backbone interact. energy: -2.292 local terms energy: -723.007353 where: bonds (distance) C4'-P energy: -125.201 bonds (distance) P-C4' energy: -127.464 flat angles C4'-P-C4' energy: -143.362 flat angles P-C4'-P energy: -111.957 tors. eta vs tors. theta energy: -215.023 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2320.195629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.195629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.799774 (E_RNA) where: Base-Base interactions energy: -1660.582 where: short stacking energy: -686.770 Base-Backbone interact. energy: 2.033 local terms energy: -667.249975 where: bonds (distance) C4'-P energy: -116.798 bonds (distance) P-C4' energy: -103.980 flat angles C4'-P-C4' energy: -141.685 flat angles P-C4'-P energy: -90.059 tors. eta vs tors. theta energy: -214.728 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2190.193570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.193570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.152761 (E_RNA) where: Base-Base interactions energy: -1555.309 where: short stacking energy: -650.427 Base-Backbone interact. energy: 0.086 local terms energy: -642.930466 where: bonds (distance) C4'-P energy: -113.809 bonds (distance) P-C4' energy: -130.208 flat angles C4'-P-C4' energy: -118.324 flat angles P-C4'-P energy: -90.710 tors. eta vs tors. theta energy: -189.879 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -2150.726670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.726670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.936975 (E_RNA) where: Base-Base interactions energy: -1503.501 where: short stacking energy: -626.440 Base-Backbone interact. energy: -2.959 local terms energy: -653.477335 where: bonds (distance) C4'-P energy: -97.817 bonds (distance) P-C4' energy: -131.834 flat angles C4'-P-C4' energy: -141.400 flat angles P-C4'-P energy: -102.204 tors. eta vs tors. theta energy: -180.222 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2859.955013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.955013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.950557 (E_RNA) where: Base-Base interactions energy: -2025.661 where: short stacking energy: -881.115 Base-Backbone interact. energy: -3.172 local terms energy: -834.118220 where: bonds (distance) C4'-P energy: -147.720 bonds (distance) P-C4' energy: -142.454 flat angles C4'-P-C4' energy: -164.658 flat angles P-C4'-P energy: -114.716 tors. eta vs tors. theta energy: -264.570 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2806.171032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.171032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.981358 (E_RNA) where: Base-Base interactions energy: -1995.389 where: short stacking energy: -850.110 Base-Backbone interact. energy: -0.185 local terms energy: -815.407159 where: bonds (distance) C4'-P energy: -139.143 bonds (distance) P-C4' energy: -145.703 flat angles C4'-P-C4' energy: -167.663 flat angles P-C4'-P energy: -112.226 tors. eta vs tors. theta energy: -250.673 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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2739.940925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.940925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.977296 (E_RNA) where: Base-Base interactions energy: -1934.707 where: short stacking energy: -838.968 Base-Backbone interact. energy: -3.127 local terms energy: -806.142668 where: bonds (distance) C4'-P energy: -143.582 bonds (distance) P-C4' energy: -128.488 flat angles C4'-P-C4' energy: -170.136 flat angles P-C4'-P energy: -105.991 tors. eta vs tors. theta energy: -257.946 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2615.329287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.329287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.880310 (E_RNA) where: Base-Base interactions energy: -1856.728 where: short stacking energy: -777.361 Base-Backbone interact. energy: 0.336 local terms energy: -761.488263 where: bonds (distance) C4'-P energy: -123.622 bonds (distance) P-C4' energy: -143.467 flat angles C4'-P-C4' energy: -157.919 flat angles P-C4'-P energy: -103.595 tors. eta vs tors. theta energy: -232.885 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2579.863124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.863124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.705463 (E_RNA) where: Base-Base interactions energy: -1814.692 where: short stacking energy: -759.986 Base-Backbone interact. energy: -2.945 local terms energy: -765.068809 where: bonds (distance) C4'-P energy: -147.336 bonds (distance) P-C4' energy: -131.162 flat angles C4'-P-C4' energy: -156.334 flat angles P-C4'-P energy: -102.069 tors. eta vs tors. theta energy: -228.168 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2496.982296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.982296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.261700 (E_RNA) where: Base-Base interactions energy: -1764.017 where: short stacking energy: -756.633 Base-Backbone interact. energy: 4.475 local terms energy: -740.719792 where: bonds (distance) C4'-P energy: -134.236 bonds (distance) P-C4' energy: -120.855 flat angles C4'-P-C4' energy: -153.805 flat angles P-C4'-P energy: -109.289 tors. eta vs tors. theta energy: -222.534 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2444.700099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.700099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.003265 (E_RNA) where: Base-Base interactions energy: -1754.456 where: short stacking energy: -705.533 Base-Backbone interact. energy: -2.099 local terms energy: -690.448090 where: bonds (distance) C4'-P energy: -116.982 bonds (distance) P-C4' energy: -123.915 flat angles C4'-P-C4' energy: -150.319 flat angles P-C4'-P energy: -89.070 tors. eta vs tors. theta energy: -210.162 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2309.083704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.083704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.864899 (E_RNA) where: Base-Base interactions energy: -1622.899 where: short stacking energy: -695.016 Base-Backbone interact. energy: 0.669 local terms energy: -690.634529 where: bonds (distance) C4'-P energy: -123.063 bonds (distance) P-C4' energy: -123.963 flat angles C4'-P-C4' energy: -135.895 flat angles P-C4'-P energy: -99.079 tors. eta vs tors. theta energy: -208.634 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2172.581089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.581089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.533365 (E_RNA) where: Base-Base interactions energy: -1522.280 where: short stacking energy: -653.610 Base-Backbone interact. energy: 2.391 local terms energy: -664.644720 where: bonds (distance) C4'-P energy: -123.571 bonds (distance) P-C4' energy: -119.520 flat angles C4'-P-C4' energy: -143.355 flat angles P-C4'-P energy: -85.700 tors. eta vs tors. theta energy: -192.499 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -2105.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.872886 (E_RNA) where: Base-Base interactions energy: -1517.151 where: short stacking energy: -613.740 Base-Backbone interact. energy: -1.975 local terms energy: -598.747121 where: bonds (distance) C4'-P energy: -90.358 bonds (distance) P-C4' energy: -110.604 flat angles C4'-P-C4' energy: -133.508 flat angles P-C4'-P energy: -91.904 tors. eta vs tors. theta energy: -172.374 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2871.352034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.352034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.265520 (E_RNA) where: Base-Base interactions energy: -2010.770 where: short stacking energy: -874.864 Base-Backbone interact. energy: -2.219 local terms energy: -861.276075 where: bonds (distance) C4'-P energy: -162.466 bonds (distance) P-C4' energy: -147.117 flat angles C4'-P-C4' energy: -170.004 flat angles P-C4'-P energy: -114.385 tors. eta vs tors. theta energy: -267.304 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2785.175442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.175442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.581625 (E_RNA) where: Base-Base interactions energy: -1955.657 where: short stacking energy: -838.638 Base-Backbone interact. energy: -2.970 local terms energy: -830.955131 where: bonds (distance) C4'-P energy: -141.286 bonds (distance) P-C4' energy: -140.890 flat angles C4'-P-C4' energy: -174.798 flat angles P-C4'-P energy: -119.464 tors. eta vs tors. theta energy: -254.518 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2750.961012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.961012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.922571 (E_RNA) where: Base-Base interactions energy: -1933.754 where: short stacking energy: -839.135 Base-Backbone interact. energy: -3.945 local terms energy: -815.223063 where: bonds (distance) C4'-P energy: -143.026 bonds (distance) P-C4' energy: -146.039 flat angles C4'-P-C4' energy: -167.602 flat angles P-C4'-P energy: -104.173 tors. eta vs tors. theta energy: -254.383 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2648.202927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.202927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.172418 (E_RNA) where: Base-Base interactions energy: -1883.594 where: short stacking energy: -807.615 Base-Backbone interact. energy: -1.290 local terms energy: -765.288680 where: bonds (distance) C4'-P energy: -114.933 bonds (distance) P-C4' energy: -134.036 flat angles C4'-P-C4' energy: -174.854 flat angles P-C4'-P energy: -96.168 tors. eta vs tors. theta energy: -245.298 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2556.666592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.666592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.198487 (E_RNA) where: Base-Base interactions energy: -1816.078 where: short stacking energy: -777.943 Base-Backbone interact. energy: -0.943 local terms energy: -743.177544 where: bonds (distance) C4'-P energy: -144.057 bonds (distance) P-C4' energy: -126.041 flat angles C4'-P-C4' energy: -150.421 flat angles P-C4'-P energy: -91.431 tors. eta vs tors. theta energy: -231.228 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: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2481.110362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.110362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.032072 (E_RNA) where: Base-Base interactions energy: -1754.075 where: short stacking energy: -743.014 Base-Backbone interact. energy: -3.605 local terms energy: -725.352023 where: bonds (distance) C4'-P energy: -135.687 bonds (distance) P-C4' energy: -121.899 flat angles C4'-P-C4' energy: -150.966 flat angles P-C4'-P energy: -105.570 tors. eta vs tors. theta energy: -211.230 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2465.597020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.597020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.386617 (E_RNA) where: Base-Base interactions energy: -1746.864 where: short stacking energy: -756.593 Base-Backbone interact. energy: -0.949 local terms energy: -721.573621 where: bonds (distance) C4'-P energy: -107.127 bonds (distance) P-C4' energy: -129.767 flat angles C4'-P-C4' energy: -159.371 flat angles P-C4'-P energy: -97.547 tors. eta vs tors. theta energy: -227.762 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2320.824451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.824451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.712965 (E_RNA) where: Base-Base interactions energy: -1618.477 where: short stacking energy: -684.272 Base-Backbone interact. energy: -2.210 local terms energy: -706.025858 where: bonds (distance) C4'-P energy: -115.720 bonds (distance) P-C4' energy: -152.048 flat angles C4'-P-C4' energy: -150.220 flat angles P-C4'-P energy: -81.432 tors. eta vs tors. theta energy: -206.605 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2157.393223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.393223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.030912 (E_RNA) where: Base-Base interactions energy: -1517.928 where: short stacking energy: -640.843 Base-Backbone interact. energy: -2.105 local terms energy: -646.998149 where: bonds (distance) C4'-P energy: -126.759 bonds (distance) P-C4' energy: -123.115 flat angles C4'-P-C4' energy: -136.935 flat angles P-C4'-P energy: -79.266 tors. eta vs tors. theta energy: -180.922 Dist. restrs. and SS energy: 9.638 (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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -2079.222369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.222369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.743550 (E_RNA) where: Base-Base interactions energy: -1441.816 where: short stacking energy: -593.660 Base-Backbone interact. energy: -0.450 local terms energy: -646.477291 where: bonds (distance) C4'-P energy: -106.503 bonds (distance) P-C4' energy: -134.758 flat angles C4'-P-C4' energy: -141.283 flat angles P-C4'-P energy: -99.680 tors. eta vs tors. theta energy: -164.253 Dist. restrs. and SS energy: 9.521 (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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2865.324302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.324302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.573134 (E_RNA) where: Base-Base interactions energy: -2025.015 where: short stacking energy: -842.742 Base-Backbone interact. energy: -2.032 local terms energy: -840.525232 where: bonds (distance) C4'-P energy: -142.660 bonds (distance) P-C4' energy: -156.958 flat angles C4'-P-C4' energy: -170.908 flat angles P-C4'-P energy: -115.491 tors. eta vs tors. theta energy: -254.507 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2788.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.716703 (E_RNA) where: Base-Base interactions energy: -1957.897 where: short stacking energy: -830.424 Base-Backbone interact. energy: -5.897 local terms energy: -827.922737 where: bonds (distance) C4'-P energy: -127.841 bonds (distance) P-C4' energy: -157.576 flat angles C4'-P-C4' energy: -169.457 flat angles P-C4'-P energy: -114.192 tors. eta vs tors. theta energy: -258.856 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2777.496043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.496043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.311099 (E_RNA) where: Base-Base interactions energy: -1938.579 where: short stacking energy: -832.886 Base-Backbone interact. energy: -1.198 local terms energy: -840.534575 where: bonds (distance) C4'-P energy: -165.809 bonds (distance) P-C4' energy: -135.091 flat angles C4'-P-C4' energy: -165.857 flat angles P-C4'-P energy: -114.114 tors. eta vs tors. theta energy: -259.664 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2668.909193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.909193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.572788 (E_RNA) where: Base-Base interactions energy: -1891.484 where: short stacking energy: -829.331 Base-Backbone interact. energy: -0.853 local terms energy: -782.235802 where: bonds (distance) C4'-P energy: -140.910 bonds (distance) P-C4' energy: -129.211 flat angles C4'-P-C4' energy: -167.401 flat angles P-C4'-P energy: -102.576 tors. eta vs tors. theta energy: -242.138 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2552.464263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.464263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.148039 (E_RNA) where: Base-Base interactions energy: -1806.920 where: short stacking energy: -770.584 Base-Backbone interact. energy: 0.651 local terms energy: -749.879320 where: bonds (distance) C4'-P energy: -120.193 bonds (distance) P-C4' energy: -124.570 flat angles C4'-P-C4' energy: -159.614 flat angles P-C4'-P energy: -104.036 tors. eta vs tors. theta energy: -241.467 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2492.230828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.230828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.447253 (E_RNA) where: Base-Base interactions energy: -1778.449 where: short stacking energy: -750.996 Base-Backbone interact. energy: -2.186 local terms energy: -714.812473 where: bonds (distance) C4'-P energy: -138.695 bonds (distance) P-C4' energy: -114.952 flat angles C4'-P-C4' energy: -155.352 flat angles P-C4'-P energy: -86.799 tors. eta vs tors. theta energy: -219.015 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2450.574696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.574696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.384377 (E_RNA) where: Base-Base interactions energy: -1744.627 where: short stacking energy: -734.197 Base-Backbone interact. energy: 1.304 local terms energy: -710.061830 where: bonds (distance) C4'-P energy: -129.389 bonds (distance) P-C4' energy: -120.201 flat angles C4'-P-C4' energy: -150.602 flat angles P-C4'-P energy: -87.931 tors. eta vs tors. theta energy: -221.939 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2298.717573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.717573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.435324 (E_RNA) where: Base-Base interactions energy: -1617.514 where: short stacking energy: -663.547 Base-Backbone interact. energy: -1.482 local terms energy: -683.439400 where: bonds (distance) C4'-P energy: -119.817 bonds (distance) P-C4' energy: -129.684 flat angles C4'-P-C4' energy: -147.632 flat angles P-C4'-P energy: -79.685 tors. eta vs tors. theta energy: -206.621 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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2140.909777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.909777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.531865 (E_RNA) where: Base-Base interactions energy: -1545.846 where: short stacking energy: -608.297 Base-Backbone interact. energy: -0.857 local terms energy: -603.828746 where: bonds (distance) C4'-P energy: -107.650 bonds (distance) P-C4' energy: -115.789 flat angles C4'-P-C4' energy: -131.714 flat angles P-C4'-P energy: -79.724 tors. eta vs tors. theta energy: -168.952 Dist. restrs. and SS energy: 9.622 (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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -2151.684856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.684856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.399072 (E_RNA) where: Base-Base interactions energy: -1544.367 where: short stacking energy: -635.491 Base-Backbone interact. energy: -1.053 local terms energy: -610.979497 where: bonds (distance) C4'-P energy: -103.783 bonds (distance) P-C4' energy: -121.248 flat angles C4'-P-C4' energy: -137.464 flat angles P-C4'-P energy: -68.755 tors. eta vs tors. theta energy: -179.730 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. 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: -2886.733886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.937774 (E_RNA) where: Base-Base interactions energy: -2021.088 where: short stacking energy: -873.772 Base-Backbone interact. energy: -0.878 local terms energy: -867.971662 where: bonds (distance) C4'-P energy: -157.623 bonds (distance) P-C4' energy: -148.688 flat angles C4'-P-C4' energy: -175.430 flat angles P-C4'-P energy: -134.670 tors. eta vs tors. theta energy: -251.560 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2780.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.887121 (E_RNA) where: Base-Base interactions energy: -1963.792 where: short stacking energy: -847.336 Base-Backbone interact. energy: -2.742 local terms energy: -817.352748 where: bonds (distance) C4'-P energy: -137.587 bonds (distance) P-C4' energy: -141.196 flat angles C4'-P-C4' energy: -173.409 flat angles P-C4'-P energy: -115.515 tors. eta vs tors. theta energy: -249.646 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2762.488589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.488589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.164368 (E_RNA) where: Base-Base interactions energy: -1926.771 where: short stacking energy: -841.325 Base-Backbone interact. energy: -3.325 local terms energy: -835.069115 where: bonds (distance) C4'-P energy: -147.636 bonds (distance) P-C4' energy: -144.145 flat angles C4'-P-C4' energy: -168.037 flat angles P-C4'-P energy: -110.077 tors. eta vs tors. theta energy: -265.173 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2632.149511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.149511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.777805 (E_RNA) where: Base-Base interactions energy: -1894.790 where: short stacking energy: -810.309 Base-Backbone interact. energy: -1.181 local terms energy: -743.807518 where: bonds (distance) C4'-P energy: -123.893 bonds (distance) P-C4' energy: -132.917 flat angles C4'-P-C4' energy: -156.578 flat angles P-C4'-P energy: -83.031 tors. eta vs tors. theta energy: -247.388 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: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2536.363168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.363168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.827552 (E_RNA) where: Base-Base interactions energy: -1775.925 where: short stacking energy: -750.634 Base-Backbone interact. energy: 0.353 local terms energy: -764.255965 where: bonds (distance) C4'-P energy: -144.655 bonds (distance) P-C4' energy: -134.494 flat angles C4'-P-C4' energy: -149.462 flat angles P-C4'-P energy: -109.600 tors. eta vs tors. theta energy: -226.044 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2460.342036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.342036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.069717 (E_RNA) where: Base-Base interactions energy: -1727.247 where: short stacking energy: -716.568 Base-Backbone interact. energy: -2.756 local terms energy: -734.066391 where: bonds (distance) C4'-P energy: -132.818 bonds (distance) P-C4' energy: -129.521 flat angles C4'-P-C4' energy: -155.385 flat angles P-C4'-P energy: -105.215 tors. eta vs tors. theta energy: -211.127 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2473.534855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.534855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.179544 (E_RNA) where: Base-Base interactions energy: -1754.402 where: short stacking energy: -743.175 Base-Backbone interact. energy: -1.829 local terms energy: -721.948133 where: bonds (distance) C4'-P energy: -111.673 bonds (distance) P-C4' energy: -128.975 flat angles C4'-P-C4' energy: -151.559 flat angles P-C4'-P energy: -103.209 tors. eta vs tors. theta energy: -226.532 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2317.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.346496 (E_RNA) where: Base-Base interactions energy: -1658.967 where: short stacking energy: -686.583 Base-Backbone interact. energy: -3.395 local terms energy: -659.984671 where: bonds (distance) C4'-P energy: -105.981 bonds (distance) P-C4' energy: -138.870 flat angles C4'-P-C4' energy: -139.613 flat angles P-C4'-P energy: -77.325 tors. eta vs tors. theta energy: -198.195 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2125.182406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.182406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.000731 (E_RNA) where: Base-Base interactions energy: -1501.758 where: short stacking energy: -594.648 Base-Backbone interact. energy: -2.259 local terms energy: -627.983621 where: bonds (distance) C4'-P energy: -126.108 bonds (distance) P-C4' energy: -122.174 flat angles C4'-P-C4' energy: -131.014 flat angles P-C4'-P energy: -84.241 tors. eta vs tors. theta energy: -164.446 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -2115.732045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.732045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.929715 (E_RNA) where: Base-Base interactions energy: -1520.070 where: short stacking energy: -622.619 Base-Backbone interact. energy: -3.621 local terms energy: -610.238071 where: bonds (distance) C4'-P energy: -114.531 bonds (distance) P-C4' energy: -121.704 flat angles C4'-P-C4' energy: -135.048 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -182.803 Dist. restrs. and SS energy: 18.198 (S_DIST_RNA) chem. 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: -2878.157461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.157461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.710771 (E_RNA) where: Base-Base interactions energy: -2033.923 where: short stacking energy: -894.370 Base-Backbone interact. energy: -3.359 local terms energy: -843.429131 where: bonds (distance) C4'-P energy: -142.974 bonds (distance) P-C4' energy: -142.557 flat angles C4'-P-C4' energy: -171.119 flat angles P-C4'-P energy: -126.210 tors. eta vs tors. theta energy: -260.569 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2806.943613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.943613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.755226 (E_RNA) where: Base-Base interactions energy: -1968.914 where: short stacking energy: -843.851 Base-Backbone interact. energy: -1.195 local terms energy: -839.646531 where: bonds (distance) C4'-P energy: -146.348 bonds (distance) P-C4' energy: -143.614 flat angles C4'-P-C4' energy: -163.543 flat angles P-C4'-P energy: -122.655 tors. eta vs tors. theta energy: -263.486 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2728.013214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.013214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.125075 (E_RNA) where: Base-Base interactions energy: -1910.513 where: short stacking energy: -823.071 Base-Backbone interact. energy: -4.564 local terms energy: -819.047910 where: bonds (distance) C4'-P energy: -138.067 bonds (distance) P-C4' energy: -133.123 flat angles C4'-P-C4' energy: -164.935 flat angles P-C4'-P energy: -132.880 tors. eta vs tors. theta energy: -250.043 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2639.933839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.933839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.287837 (E_RNA) where: Base-Base interactions energy: -1847.819 where: short stacking energy: -813.960 Base-Backbone interact. energy: -2.588 local terms energy: -795.880862 where: bonds (distance) C4'-P energy: -132.818 bonds (distance) P-C4' energy: -145.873 flat angles C4'-P-C4' energy: -159.373 flat angles P-C4'-P energy: -113.613 tors. eta vs tors. theta energy: -244.204 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2561.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.811047 (E_RNA) where: Base-Base interactions energy: -1809.350 where: short stacking energy: -759.733 Base-Backbone interact. energy: -1.460 local terms energy: -755.000992 where: bonds (distance) C4'-P energy: -133.189 bonds (distance) P-C4' energy: -125.073 flat angles C4'-P-C4' energy: -165.525 flat angles P-C4'-P energy: -105.617 tors. eta vs tors. theta energy: -225.597 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2516.899317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.899317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.303176 (E_RNA) where: Base-Base interactions energy: -1757.446 where: short stacking energy: -772.247 Base-Backbone interact. energy: -2.016 local terms energy: -764.840951 where: bonds (distance) C4'-P energy: -125.682 bonds (distance) P-C4' energy: -123.729 flat angles C4'-P-C4' energy: -163.642 flat angles P-C4'-P energy: -114.761 tors. eta vs tors. theta energy: -237.026 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2472.891398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.891398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.262329 (E_RNA) where: Base-Base interactions energy: -1762.844 where: short stacking energy: -748.415 Base-Backbone interact. energy: 1.162 local terms energy: -723.580260 where: bonds (distance) C4'-P energy: -109.755 bonds (distance) P-C4' energy: -123.011 flat angles C4'-P-C4' energy: -164.688 flat angles P-C4'-P energy: -97.786 tors. eta vs tors. theta energy: -228.340 Dist. restrs. and SS energy: 12.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2309.529433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.529433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.626711 (E_RNA) where: Base-Base interactions energy: -1647.250 where: short stacking energy: -682.341 Base-Backbone interact. energy: 0.530 local terms energy: -665.907339 where: bonds (distance) C4'-P energy: -110.766 bonds (distance) P-C4' energy: -121.353 flat angles C4'-P-C4' energy: -150.359 flat angles P-C4'-P energy: -90.069 tors. eta vs tors. theta energy: -193.360 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2223.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.372403 (E_RNA) where: Base-Base interactions energy: -1604.332 where: short stacking energy: -663.212 Base-Backbone interact. energy: -0.322 local terms energy: -622.718233 where: bonds (distance) C4'-P energy: -134.276 bonds (distance) P-C4' energy: -105.292 flat angles C4'-P-C4' energy: -130.891 flat angles P-C4'-P energy: -65.006 tors. eta vs tors. theta energy: -187.252 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -2139.775135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.775135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.469773 (E_RNA) where: Base-Base interactions energy: -1521.599 where: short stacking energy: -624.967 Base-Backbone interact. energy: -0.762 local terms energy: -623.108571 where: bonds (distance) C4'-P energy: -106.067 bonds (distance) P-C4' energy: -114.941 flat angles C4'-P-C4' energy: -140.083 flat angles P-C4'-P energy: -81.124 tors. eta vs tors. theta energy: -180.893 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: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2866.867829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.867829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.324140 (E_RNA) where: Base-Base interactions energy: -2041.146 where: short stacking energy: -873.629 Base-Backbone interact. energy: -0.974 local terms energy: -828.204175 where: bonds (distance) C4'-P energy: -140.446 bonds (distance) P-C4' energy: -141.866 flat angles C4'-P-C4' energy: -165.726 flat angles P-C4'-P energy: -118.380 tors. eta vs tors. theta energy: -261.786 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2806.267928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.267928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.001277 (E_RNA) where: Base-Base interactions energy: -1998.319 where: short stacking energy: -861.298 Base-Backbone interact. energy: -2.053 local terms energy: -808.629335 where: bonds (distance) C4'-P energy: -121.883 bonds (distance) P-C4' energy: -133.557 flat angles C4'-P-C4' energy: -179.604 flat angles P-C4'-P energy: -116.141 tors. eta vs tors. theta energy: -257.445 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2740.730817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.730817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.370087 (E_RNA) where: Base-Base interactions energy: -1899.748 where: short stacking energy: -824.276 Base-Backbone interact. energy: -2.157 local terms energy: -845.464576 where: bonds (distance) C4'-P energy: -132.232 bonds (distance) P-C4' energy: -147.536 flat angles C4'-P-C4' energy: -184.677 flat angles P-C4'-P energy: -124.628 tors. eta vs tors. theta energy: -256.392 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2636.095557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.095557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.262149 (E_RNA) where: Base-Base interactions energy: -1864.201 where: short stacking energy: -804.429 Base-Backbone interact. energy: -1.684 local terms energy: -776.377454 where: bonds (distance) C4'-P energy: -134.183 bonds (distance) P-C4' energy: -135.164 flat angles C4'-P-C4' energy: -158.068 flat angles P-C4'-P energy: -100.688 tors. eta vs tors. theta energy: -248.275 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2584.533142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.533142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.007672 (E_RNA) where: Base-Base interactions energy: -1841.824 where: short stacking energy: -759.861 Base-Backbone interact. energy: -1.639 local terms energy: -744.544217 where: bonds (distance) C4'-P energy: -123.792 bonds (distance) P-C4' energy: -130.936 flat angles C4'-P-C4' energy: -163.800 flat angles P-C4'-P energy: -94.631 tors. eta vs tors. theta energy: -231.385 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2539.615627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.615627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.516593 (E_RNA) where: Base-Base interactions energy: -1797.852 where: short stacking energy: -767.301 Base-Backbone interact. energy: -0.294 local terms energy: -747.370372 where: bonds (distance) C4'-P energy: -124.077 bonds (distance) P-C4' energy: -124.548 flat angles C4'-P-C4' energy: -161.974 flat angles P-C4'-P energy: -105.870 tors. eta vs tors. theta energy: -230.901 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2455.276402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.276402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.811177 (E_RNA) where: Base-Base interactions energy: -1749.403 where: short stacking energy: -756.124 Base-Backbone interact. energy: -2.497 local terms energy: -706.911423 where: bonds (distance) C4'-P energy: -131.224 bonds (distance) P-C4' energy: -112.807 flat angles C4'-P-C4' energy: -160.981 flat angles P-C4'-P energy: -86.368 tors. eta vs tors. theta energy: -215.531 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2376.479199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.479199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.766852 (E_RNA) where: Base-Base interactions energy: -1694.043 where: short stacking energy: -693.259 Base-Backbone interact. energy: -0.766 local terms energy: -684.957192 where: bonds (distance) C4'-P energy: -131.662 bonds (distance) P-C4' energy: -106.542 flat angles C4'-P-C4' energy: -137.417 flat angles P-C4'-P energy: -93.180 tors. eta vs tors. theta energy: -216.156 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2171.017744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.017744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.326617 (E_RNA) where: Base-Base interactions energy: -1545.400 where: short stacking energy: -636.045 Base-Backbone interact. energy: 2.537 local terms energy: -633.463369 where: bonds (distance) C4'-P energy: -111.414 bonds (distance) P-C4' energy: -101.754 flat angles C4'-P-C4' energy: -150.481 flat angles P-C4'-P energy: -91.930 tors. eta vs tors. theta energy: -177.884 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -2085.659659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.659659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.116212 (E_RNA) where: Base-Base interactions energy: -1487.511 where: short stacking energy: -592.953 Base-Backbone interact. energy: 3.121 local terms energy: -608.726639 where: bonds (distance) C4'-P energy: -126.042 bonds (distance) P-C4' energy: -112.133 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -79.282 tors. eta vs tors. theta energy: -169.531 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2869.775979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.775979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.084645 (E_RNA) where: Base-Base interactions energy: -2029.879 where: short stacking energy: -857.629 Base-Backbone interact. energy: -2.024 local terms energy: -842.180941 where: bonds (distance) C4'-P energy: -147.607 bonds (distance) P-C4' energy: -132.957 flat angles C4'-P-C4' energy: -178.545 flat angles P-C4'-P energy: -116.842 tors. eta vs tors. theta energy: -266.229 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2795.722134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.722134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.144053 (E_RNA) where: Base-Base interactions energy: -1978.694 where: short stacking energy: -833.133 Base-Backbone interact. energy: -2.210 local terms energy: -818.239835 where: bonds (distance) C4'-P energy: -144.632 bonds (distance) P-C4' energy: -139.032 flat angles C4'-P-C4' energy: -168.136 flat angles P-C4'-P energy: -111.388 tors. eta vs tors. theta energy: -255.052 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2766.019819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.019819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.689787 (E_RNA) where: Base-Base interactions energy: -1936.005 where: short stacking energy: -856.749 Base-Backbone interact. energy: -1.280 local terms energy: -833.403930 where: bonds (distance) C4'-P energy: -140.821 bonds (distance) P-C4' energy: -147.410 flat angles C4'-P-C4' energy: -178.234 flat angles P-C4'-P energy: -110.682 tors. eta vs tors. theta energy: -256.256 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2658.663728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.663728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.267953 (E_RNA) where: Base-Base interactions energy: -1902.034 where: short stacking energy: -792.869 Base-Backbone interact. energy: -0.657 local terms energy: -763.576462 where: bonds (distance) C4'-P energy: -142.329 bonds (distance) P-C4' energy: -131.475 flat angles C4'-P-C4' energy: -154.397 flat angles P-C4'-P energy: -99.253 tors. eta vs tors. theta energy: -236.122 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2607.872579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.872579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.703523 (E_RNA) where: Base-Base interactions energy: -1862.788 where: short stacking energy: -789.185 Base-Backbone interact. energy: -1.036 local terms energy: -747.880066 where: bonds (distance) C4'-P energy: -120.375 bonds (distance) P-C4' energy: -128.029 flat angles C4'-P-C4' energy: -160.342 flat angles P-C4'-P energy: -101.072 tors. eta vs tors. theta energy: -238.062 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: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2530.747067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.747067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.610797 (E_RNA) where: Base-Base interactions energy: -1797.019 where: short stacking energy: -761.623 Base-Backbone interact. energy: -2.799 local terms energy: -737.793396 where: bonds (distance) C4'-P energy: -115.325 bonds (distance) P-C4' energy: -131.715 flat angles C4'-P-C4' energy: -166.312 flat angles P-C4'-P energy: -84.990 tors. eta vs tors. theta energy: -239.451 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2419.208161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.208161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.960933 (E_RNA) where: Base-Base interactions energy: -1730.354 where: short stacking energy: -721.625 Base-Backbone interact. energy: 0.863 local terms energy: -692.470231 where: bonds (distance) C4'-P energy: -117.245 bonds (distance) P-C4' energy: -117.600 flat angles C4'-P-C4' energy: -154.640 flat angles P-C4'-P energy: -93.469 tors. eta vs tors. theta energy: -209.516 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2303.588611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.588611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.441534 (E_RNA) where: Base-Base interactions energy: -1666.625 where: short stacking energy: -686.775 Base-Backbone interact. energy: 0.085 local terms energy: -640.902219 where: bonds (distance) C4'-P energy: -99.707 bonds (distance) P-C4' energy: -102.704 flat angles C4'-P-C4' energy: -143.221 flat angles P-C4'-P energy: -81.915 tors. eta vs tors. theta energy: -213.355 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2161.403078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.403078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.069962 (E_RNA) where: Base-Base interactions energy: -1520.441 where: short stacking energy: -594.086 Base-Backbone interact. energy: 0.065 local terms energy: -648.694007 where: bonds (distance) C4'-P energy: -129.520 bonds (distance) P-C4' energy: -113.060 flat angles C4'-P-C4' energy: -137.454 flat angles P-C4'-P energy: -90.384 tors. eta vs tors. theta energy: -178.275 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -2128.696248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.696248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.591907 (E_RNA) where: Base-Base interactions energy: -1530.741 where: short stacking energy: -620.083 Base-Backbone interact. energy: -0.804 local terms energy: -603.047731 where: bonds (distance) C4'-P energy: -87.473 bonds (distance) P-C4' energy: -137.814 flat angles C4'-P-C4' energy: -116.727 flat angles P-C4'-P energy: -70.158 tors. eta vs tors. theta energy: -190.876 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2854.128606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.128606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.115856 (E_RNA) where: Base-Base interactions energy: -2004.033 where: short stacking energy: -859.729 Base-Backbone interact. energy: -4.066 local terms energy: -853.015922 where: bonds (distance) C4'-P energy: -157.840 bonds (distance) P-C4' energy: -147.237 flat angles C4'-P-C4' energy: -172.684 flat angles P-C4'-P energy: -115.972 tors. eta vs tors. theta energy: -259.283 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2804.886479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.886479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.128348 (E_RNA) where: Base-Base interactions energy: -1977.286 where: short stacking energy: -865.154 Base-Backbone interact. energy: -3.639 local terms energy: -828.203432 where: bonds (distance) C4'-P energy: -132.810 bonds (distance) P-C4' energy: -149.489 flat angles C4'-P-C4' energy: -165.801 flat angles P-C4'-P energy: -113.376 tors. eta vs tors. theta energy: -266.728 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2775.574153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.574153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.465414 (E_RNA) where: Base-Base interactions energy: -1933.409 where: short stacking energy: -825.571 Base-Backbone interact. energy: -3.403 local terms energy: -845.653815 where: bonds (distance) C4'-P energy: -149.071 bonds (distance) P-C4' energy: -142.514 flat angles C4'-P-C4' energy: -175.021 flat angles P-C4'-P energy: -125.854 tors. eta vs tors. theta energy: -253.195 Dist. restrs. and SS energy: 6.891 (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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2635.662209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.662209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.549427 (E_RNA) where: Base-Base interactions energy: -1875.457 where: short stacking energy: -769.062 Base-Backbone interact. energy: -0.214 local terms energy: -766.878615 where: bonds (distance) C4'-P energy: -114.628 bonds (distance) P-C4' energy: -141.440 flat angles C4'-P-C4' energy: -163.686 flat angles P-C4'-P energy: -111.849 tors. eta vs tors. theta energy: -235.276 Dist. restrs. and SS energy: 6.887 (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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2616.837375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.837375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.113355 (E_RNA) where: Base-Base interactions energy: -1862.245 where: short stacking energy: -774.796 Base-Backbone interact. energy: -3.483 local terms energy: -753.385138 where: bonds (distance) C4'-P energy: -132.486 bonds (distance) P-C4' energy: -128.783 flat angles C4'-P-C4' energy: -170.166 flat angles P-C4'-P energy: -93.135 tors. eta vs tors. theta energy: -228.815 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2507.886395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.158396 (E_RNA) where: Base-Base interactions energy: -1770.367 where: short stacking energy: -762.094 Base-Backbone interact. energy: -1.616 local terms energy: -741.175504 where: bonds (distance) C4'-P energy: -105.313 bonds (distance) P-C4' energy: -137.524 flat angles C4'-P-C4' energy: -159.913 flat angles P-C4'-P energy: -114.437 tors. eta vs tors. theta energy: -223.989 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2413.506230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.506230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.060211 (E_RNA) where: Base-Base interactions energy: -1694.703 where: short stacking energy: -714.633 Base-Backbone interact. energy: -0.424 local terms energy: -721.933642 where: bonds (distance) C4'-P energy: -134.452 bonds (distance) P-C4' energy: -137.422 flat angles C4'-P-C4' energy: -144.783 flat angles P-C4'-P energy: -100.140 tors. eta vs tors. theta energy: -205.137 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2288.119474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.119474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.035432 (E_RNA) where: Base-Base interactions energy: -1632.639 where: short stacking energy: -660.236 Base-Backbone interact. energy: -4.509 local terms energy: -652.887707 where: bonds (distance) C4'-P energy: -96.839 bonds (distance) P-C4' energy: -114.026 flat angles C4'-P-C4' energy: -153.133 flat angles P-C4'-P energy: -88.358 tors. eta vs tors. theta energy: -200.531 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -2209.849087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.849087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.433347 (E_RNA) where: Base-Base interactions energy: -1555.626 where: short stacking energy: -659.532 Base-Backbone interact. energy: 0.564 local terms energy: -662.371344 where: bonds (distance) C4'-P energy: -116.646 bonds (distance) P-C4' energy: -122.609 flat angles C4'-P-C4' energy: -129.163 flat angles P-C4'-P energy: -94.676 tors. eta vs tors. theta energy: -199.278 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -2125.222411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.222411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.548417 (E_RNA) where: Base-Base interactions energy: -1505.749 where: short stacking energy: -621.567 Base-Backbone interact. energy: -2.607 local terms energy: -622.192466 where: bonds (distance) C4'-P energy: -125.700 bonds (distance) P-C4' energy: -114.550 flat angles C4'-P-C4' energy: -134.179 flat angles P-C4'-P energy: -72.639 tors. eta vs tors. theta energy: -175.125 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2879.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.514409 (E_RNA) where: Base-Base interactions energy: -2023.479 where: short stacking energy: -844.944 Base-Backbone interact. energy: -2.481 local terms energy: -855.554033 where: bonds (distance) C4'-P energy: -147.942 bonds (distance) P-C4' energy: -154.946 flat angles C4'-P-C4' energy: -170.114 flat angles P-C4'-P energy: -122.228 tors. eta vs tors. theta energy: -260.323 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2790.710377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.710377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.893807 (E_RNA) where: Base-Base interactions energy: -1952.036 where: short stacking energy: -842.836 Base-Backbone interact. energy: -2.840 local terms energy: -840.018149 where: bonds (distance) C4'-P energy: -135.386 bonds (distance) P-C4' energy: -151.581 flat angles C4'-P-C4' energy: -169.251 flat angles P-C4'-P energy: -119.587 tors. eta vs tors. theta energy: -264.212 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2773.753334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.753334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.616252 (E_RNA) where: Base-Base interactions energy: -1955.346 where: short stacking energy: -866.015 Base-Backbone interact. energy: -0.360 local terms energy: -824.910233 where: bonds (distance) C4'-P energy: -124.622 bonds (distance) P-C4' energy: -153.878 flat angles C4'-P-C4' energy: -173.792 flat angles P-C4'-P energy: -106.127 tors. eta vs tors. theta energy: -266.492 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2659.485441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.485441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.157862 (E_RNA) where: Base-Base interactions energy: -1884.104 where: short stacking energy: -791.047 Base-Backbone interact. energy: -0.275 local terms energy: -781.779086 where: bonds (distance) C4'-P energy: -136.202 bonds (distance) P-C4' energy: -128.221 flat angles C4'-P-C4' energy: -166.016 flat angles P-C4'-P energy: -107.940 tors. eta vs tors. theta energy: -243.400 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2606.276943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.276943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.823783 (E_RNA) where: Base-Base interactions energy: -1846.402 where: short stacking energy: -765.264 Base-Backbone interact. energy: 2.784 local terms energy: -765.205922 where: bonds (distance) C4'-P energy: -141.457 bonds (distance) P-C4' energy: -126.058 flat angles C4'-P-C4' energy: -159.988 flat angles P-C4'-P energy: -104.581 tors. eta vs tors. theta energy: -233.122 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2423.518117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.518117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.861349 (E_RNA) where: Base-Base interactions energy: -1738.716 where: short stacking energy: -723.892 Base-Backbone interact. energy: -0.256 local terms energy: -688.889430 where: bonds (distance) C4'-P energy: -118.733 bonds (distance) P-C4' energy: -99.021 flat angles C4'-P-C4' energy: -163.378 flat angles P-C4'-P energy: -103.282 tors. eta vs tors. theta energy: -204.476 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2397.819904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.819904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.415724 (E_RNA) where: Base-Base interactions energy: -1731.751 where: short stacking energy: -736.893 Base-Backbone interact. energy: -0.914 local terms energy: -669.750848 where: bonds (distance) C4'-P energy: -105.987 bonds (distance) P-C4' energy: -126.104 flat angles C4'-P-C4' energy: -137.072 flat angles P-C4'-P energy: -95.895 tors. eta vs tors. theta energy: -204.694 Dist. restrs. and SS energy: 4.596 (S_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: -2260.334812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.334812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.761544 (E_RNA) where: Base-Base interactions energy: -1598.602 where: short stacking energy: -669.570 Base-Backbone interact. energy: 5.688 local terms energy: -672.847382 where: bonds (distance) C4'-P energy: -132.101 bonds (distance) P-C4' energy: -121.176 flat angles C4'-P-C4' energy: -132.983 flat angles P-C4'-P energy: -87.629 tors. eta vs tors. theta energy: -198.959 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2203.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.143740 (E_RNA) where: Base-Base interactions energy: -1560.390 where: short stacking energy: -616.561 Base-Backbone interact. energy: -1.055 local terms energy: -645.698711 where: bonds (distance) C4'-P energy: -126.407 bonds (distance) P-C4' energy: -128.025 flat angles C4'-P-C4' energy: -135.415 flat angles P-C4'-P energy: -77.161 tors. eta vs tors. theta energy: -178.690 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -2083.385435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.385435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.492888 (E_RNA) where: Base-Base interactions energy: -1479.362 where: short stacking energy: -616.570 Base-Backbone interact. energy: 5.729 local terms energy: -616.860037 where: bonds (distance) C4'-P energy: -132.510 bonds (distance) P-C4' energy: -114.495 flat angles C4'-P-C4' energy: -113.943 flat angles P-C4'-P energy: -85.006 tors. eta vs tors. theta energy: -170.906 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2877.089160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.089160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.554001 (E_RNA) where: Base-Base interactions energy: -2010.226 where: short stacking energy: -850.439 Base-Backbone interact. energy: -3.685 local terms energy: -865.642819 where: bonds (distance) C4'-P energy: -154.783 bonds (distance) P-C4' energy: -146.902 flat angles C4'-P-C4' energy: -173.085 flat angles P-C4'-P energy: -132.269 tors. eta vs tors. theta energy: -258.604 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2831.728481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.728481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.345202 (E_RNA) where: Base-Base interactions energy: -1978.038 where: short stacking energy: -864.781 Base-Backbone interact. energy: -3.197 local terms energy: -856.110902 where: bonds (distance) C4'-P energy: -151.229 bonds (distance) P-C4' energy: -156.797 flat angles C4'-P-C4' energy: -170.064 flat angles P-C4'-P energy: -114.690 tors. eta vs tors. theta energy: -263.332 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2747.480241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.480241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.012051 (E_RNA) where: Base-Base interactions energy: -1931.797 where: short stacking energy: -834.732 Base-Backbone interact. energy: -3.055 local terms energy: -815.160275 where: bonds (distance) C4'-P energy: -112.611 bonds (distance) P-C4' energy: -150.267 flat angles C4'-P-C4' energy: -175.638 flat angles P-C4'-P energy: -121.053 tors. eta vs tors. theta energy: -255.591 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2676.752933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.752933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.754896 (E_RNA) where: Base-Base interactions energy: -1912.289 where: short stacking energy: -840.984 Base-Backbone interact. energy: -1.237 local terms energy: -771.229275 where: bonds (distance) C4'-P energy: -124.076 bonds (distance) P-C4' energy: -133.172 flat angles C4'-P-C4' energy: -154.481 flat angles P-C4'-P energy: -104.812 tors. eta vs tors. theta energy: -254.688 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2623.684382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.684382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.537599 (E_RNA) where: Base-Base interactions energy: -1845.113 where: short stacking energy: -802.516 Base-Backbone interact. energy: -1.123 local terms energy: -780.301521 where: bonds (distance) C4'-P energy: -146.275 bonds (distance) P-C4' energy: -129.936 flat angles C4'-P-C4' energy: -160.565 flat angles P-C4'-P energy: -104.513 tors. eta vs tors. theta energy: -239.012 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2517.625712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.625712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.406484 (E_RNA) where: Base-Base interactions energy: -1803.158 where: short stacking energy: -735.485 Base-Backbone interact. energy: -4.555 local terms energy: -713.693674 where: bonds (distance) C4'-P energy: -109.852 bonds (distance) P-C4' energy: -135.847 flat angles C4'-P-C4' energy: -149.679 flat angles P-C4'-P energy: -95.925 tors. eta vs tors. theta energy: -222.392 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2403.968566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.968566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.138859 (E_RNA) where: Base-Base interactions energy: -1711.271 where: short stacking energy: -734.594 Base-Backbone interact. energy: 0.816 local terms energy: -695.684000 where: bonds (distance) C4'-P energy: -104.946 bonds (distance) P-C4' energy: -112.955 flat angles C4'-P-C4' energy: -154.028 flat angles P-C4'-P energy: -101.580 tors. eta vs tors. theta energy: -222.175 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2284.222695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.222695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.074301 (E_RNA) where: Base-Base interactions energy: -1627.778 where: short stacking energy: -688.002 Base-Backbone interact. energy: 2.260 local terms energy: -662.556829 where: bonds (distance) C4'-P energy: -110.683 bonds (distance) P-C4' energy: -119.703 flat angles C4'-P-C4' energy: -137.955 flat angles P-C4'-P energy: -85.390 tors. eta vs tors. theta energy: -208.825 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2218.605927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.605927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.509367 (E_RNA) where: Base-Base interactions energy: -1603.424 where: short stacking energy: -677.527 Base-Backbone interact. energy: -2.077 local terms energy: -618.008726 where: bonds (distance) C4'-P energy: -103.932 bonds (distance) P-C4' energy: -114.978 flat angles C4'-P-C4' energy: -139.286 flat angles P-C4'-P energy: -69.034 tors. eta vs tors. theta energy: -190.779 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -2125.259082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.259082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.487377 (E_RNA) where: Base-Base interactions energy: -1527.979 where: short stacking energy: -659.880 Base-Backbone interact. energy: 1.224 local terms energy: -604.732273 where: bonds (distance) C4'-P energy: -94.595 bonds (distance) P-C4' energy: -110.947 flat angles C4'-P-C4' energy: -130.889 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -178.949 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2879.038765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.038765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.806248 (E_RNA) where: Base-Base interactions energy: -2001.570 where: short stacking energy: -851.067 Base-Backbone interact. energy: -3.354 local terms energy: -880.881944 where: bonds (distance) C4'-P energy: -150.748 bonds (distance) P-C4' energy: -151.201 flat angles C4'-P-C4' energy: -183.317 flat angles P-C4'-P energy: -129.625 tors. eta vs tors. theta energy: -265.990 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2803.335007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.335007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.739939 (E_RNA) where: Base-Base interactions energy: -1977.928 where: short stacking energy: -841.391 Base-Backbone interact. energy: -0.684 local terms energy: -828.127803 where: bonds (distance) C4'-P energy: -137.742 bonds (distance) P-C4' energy: -150.760 flat angles C4'-P-C4' energy: -171.406 flat angles P-C4'-P energy: -112.475 tors. eta vs tors. theta energy: -255.744 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2760.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.532876 (E_RNA) where: Base-Base interactions energy: -1958.817 where: short stacking energy: -837.701 Base-Backbone interact. energy: -2.306 local terms energy: -804.410419 where: bonds (distance) C4'-P energy: -141.842 bonds (distance) P-C4' energy: -140.002 flat angles C4'-P-C4' energy: -157.332 flat angles P-C4'-P energy: -106.976 tors. eta vs tors. theta energy: -258.259 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2680.449522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.449522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.212090 (E_RNA) where: Base-Base interactions energy: -1894.302 where: short stacking energy: -800.235 Base-Backbone interact. energy: -2.095 local terms energy: -793.814802 where: bonds (distance) C4'-P energy: -138.476 bonds (distance) P-C4' energy: -137.244 flat angles C4'-P-C4' energy: -161.485 flat angles P-C4'-P energy: -111.995 tors. eta vs tors. theta energy: -244.615 Dist. restrs. and SS energy: 9.763 (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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2611.566371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.566371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.682211 (E_RNA) where: Base-Base interactions energy: -1852.284 where: short stacking energy: -775.393 Base-Backbone interact. energy: -2.175 local terms energy: -759.222709 where: bonds (distance) C4'-P energy: -119.912 bonds (distance) P-C4' energy: -128.500 flat angles C4'-P-C4' energy: -153.983 flat angles P-C4'-P energy: -110.255 tors. eta vs tors. theta energy: -246.572 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2539.493785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.493785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.544099 (E_RNA) where: Base-Base interactions energy: -1784.727 where: short stacking energy: -752.541 Base-Backbone interact. energy: -0.519 local terms energy: -758.297797 where: bonds (distance) C4'-P energy: -125.600 bonds (distance) P-C4' energy: -129.701 flat angles C4'-P-C4' energy: -162.697 flat angles P-C4'-P energy: -108.366 tors. eta vs tors. theta energy: -231.934 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2399.701951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.701951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.610992 (E_RNA) where: Base-Base interactions energy: -1691.388 where: short stacking energy: -720.728 Base-Backbone interact. energy: -1.501 local terms energy: -711.721434 where: bonds (distance) C4'-P energy: -119.960 bonds (distance) P-C4' energy: -117.975 flat angles C4'-P-C4' energy: -145.537 flat angles P-C4'-P energy: -106.015 tors. eta vs tors. theta energy: -222.233 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2351.380359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.380359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.412812 (E_RNA) where: Base-Base interactions energy: -1688.538 where: short stacking energy: -689.928 Base-Backbone interact. energy: -1.336 local terms energy: -664.538493 where: bonds (distance) C4'-P energy: -118.309 bonds (distance) P-C4' energy: -103.622 flat angles C4'-P-C4' energy: -138.498 flat angles P-C4'-P energy: -100.758 tors. eta vs tors. theta energy: -203.351 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2301.706387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.706387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.182691 (E_RNA) where: Base-Base interactions energy: -1635.294 where: short stacking energy: -673.461 Base-Backbone interact. energy: 2.337 local terms energy: -672.225153 where: bonds (distance) C4'-P energy: -111.760 bonds (distance) P-C4' energy: -127.862 flat angles C4'-P-C4' energy: -146.393 flat angles P-C4'-P energy: -85.485 tors. eta vs tors. theta energy: -200.725 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -2110.972259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.972259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.014769 (E_RNA) where: Base-Base interactions energy: -1520.181 where: short stacking energy: -617.033 Base-Backbone interact. energy: 0.927 local terms energy: -599.761116 where: bonds (distance) C4'-P energy: -110.610 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -125.913 flat angles P-C4'-P energy: -84.109 tors. eta vs tors. theta energy: -171.738 Dist. restrs. and SS energy: 8.043 (S_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: 333 Temperature: 0.900000 Total energy: -2871.901899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.901899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.983084 (E_RNA) where: Base-Base interactions energy: -2025.779 where: short stacking energy: -889.546 Base-Backbone interact. energy: -1.634 local terms energy: -850.569772 where: bonds (distance) C4'-P energy: -144.147 bonds (distance) P-C4' energy: -159.691 flat angles C4'-P-C4' energy: -164.583 flat angles P-C4'-P energy: -118.089 tors. eta vs tors. theta energy: -264.060 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2817.338075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.338075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.677745 (E_RNA) where: Base-Base interactions energy: -1982.645 where: short stacking energy: -837.144 Base-Backbone interact. energy: -2.287 local terms energy: -835.745688 where: bonds (distance) C4'-P energy: -141.243 bonds (distance) P-C4' energy: -147.294 flat angles C4'-P-C4' energy: -170.783 flat angles P-C4'-P energy: -123.024 tors. eta vs tors. theta energy: -253.402 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2742.155245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.155245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.219120 (E_RNA) where: Base-Base interactions energy: -1965.722 where: short stacking energy: -829.804 Base-Backbone interact. energy: -2.002 local terms energy: -777.494907 where: bonds (distance) C4'-P energy: -125.040 bonds (distance) P-C4' energy: -130.568 flat angles C4'-P-C4' energy: -160.843 flat angles P-C4'-P energy: -103.782 tors. eta vs tors. theta energy: -257.262 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2663.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.149400 (E_RNA) where: Base-Base interactions energy: -1895.335 where: short stacking energy: -814.674 Base-Backbone interact. energy: -3.083 local terms energy: -774.731334 where: bonds (distance) C4'-P energy: -126.724 bonds (distance) P-C4' energy: -143.256 flat angles C4'-P-C4' energy: -155.081 flat angles P-C4'-P energy: -107.348 tors. eta vs tors. theta energy: -242.321 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2577.405705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.405705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.685223 (E_RNA) where: Base-Base interactions energy: -1822.083 where: short stacking energy: -775.020 Base-Backbone interact. energy: -1.245 local terms energy: -756.356583 where: bonds (distance) C4'-P energy: -129.483 bonds (distance) P-C4' energy: -132.243 flat angles C4'-P-C4' energy: -169.688 flat angles P-C4'-P energy: -99.764 tors. eta vs tors. theta energy: -225.178 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2450.956040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.956040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.010534 (E_RNA) where: Base-Base interactions energy: -1740.490 where: short stacking energy: -735.225 Base-Backbone interact. energy: -0.086 local terms energy: -714.434247 where: bonds (distance) C4'-P energy: -122.095 bonds (distance) P-C4' energy: -128.497 flat angles C4'-P-C4' energy: -160.489 flat angles P-C4'-P energy: -84.989 tors. eta vs tors. theta energy: -218.363 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2423.405251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.405251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.962927 (E_RNA) where: Base-Base interactions energy: -1722.630 where: short stacking energy: -715.471 Base-Backbone interact. energy: -2.926 local terms energy: -700.406170 where: bonds (distance) C4'-P energy: -108.243 bonds (distance) P-C4' energy: -121.078 flat angles C4'-P-C4' energy: -166.845 flat angles P-C4'-P energy: -87.620 tors. eta vs tors. theta energy: -216.621 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2318.311350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.718068 (E_RNA) where: Base-Base interactions energy: -1609.841 where: short stacking energy: -687.554 Base-Backbone interact. energy: -0.226 local terms energy: -712.650870 where: bonds (distance) C4'-P energy: -133.437 bonds (distance) P-C4' energy: -120.133 flat angles C4'-P-C4' energy: -158.885 flat angles P-C4'-P energy: -100.291 tors. eta vs tors. theta energy: -199.905 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -2202.580980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.580980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.060089 (E_RNA) where: Base-Base interactions energy: -1562.908 where: short stacking energy: -644.307 Base-Backbone interact. energy: -0.721 local terms energy: -644.431250 where: bonds (distance) C4'-P energy: -102.163 bonds (distance) P-C4' energy: -130.338 flat angles C4'-P-C4' energy: -121.876 flat angles P-C4'-P energy: -101.771 tors. eta vs tors. theta energy: -188.283 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -2085.886821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.886821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.364577 (E_RNA) where: Base-Base interactions energy: -1501.181 where: short stacking energy: -618.589 Base-Backbone interact. energy: -0.290 local terms energy: -590.892872 where: bonds (distance) C4'-P energy: -97.964 bonds (distance) P-C4' energy: -104.120 flat angles C4'-P-C4' energy: -137.995 flat angles P-C4'-P energy: -83.578 tors. eta vs tors. theta energy: -167.236 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2886.052614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.052614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.330582 (E_RNA) where: Base-Base interactions energy: -2022.873 where: short stacking energy: -878.611 Base-Backbone interact. energy: -2.455 local terms energy: -867.001967 where: bonds (distance) C4'-P energy: -153.508 bonds (distance) P-C4' energy: -139.922 flat angles C4'-P-C4' energy: -178.615 flat angles P-C4'-P energy: -124.639 tors. eta vs tors. theta energy: -270.318 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2793.611761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.831097 (E_RNA) where: Base-Base interactions energy: -1969.668 where: short stacking energy: -828.642 Base-Backbone interact. energy: -3.184 local terms energy: -822.978862 where: bonds (distance) C4'-P energy: -129.266 bonds (distance) P-C4' energy: -155.558 flat angles C4'-P-C4' energy: -174.665 flat angles P-C4'-P energy: -111.020 tors. eta vs tors. theta energy: -252.470 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2735.370840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.370840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.158246 (E_RNA) where: Base-Base interactions energy: -1932.369 where: short stacking energy: -809.159 Base-Backbone interact. energy: -3.662 local terms energy: -803.127743 where: bonds (distance) C4'-P energy: -119.303 bonds (distance) P-C4' energy: -148.557 flat angles C4'-P-C4' energy: -164.153 flat angles P-C4'-P energy: -113.408 tors. eta vs tors. theta energy: -257.706 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2678.050751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.050751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.080806 (E_RNA) where: Base-Base interactions energy: -1902.801 where: short stacking energy: -828.932 Base-Backbone interact. energy: -1.115 local terms energy: -782.164605 where: bonds (distance) C4'-P energy: -138.068 bonds (distance) P-C4' energy: -124.917 flat angles C4'-P-C4' energy: -162.926 flat angles P-C4'-P energy: -99.204 tors. eta vs tors. theta energy: -257.049 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2592.721284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.721284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.717873 (E_RNA) where: Base-Base interactions energy: -1858.624 where: short stacking energy: -788.786 Base-Backbone interact. energy: -1.668 local terms energy: -734.425592 where: bonds (distance) C4'-P energy: -122.169 bonds (distance) P-C4' energy: -128.541 flat angles C4'-P-C4' energy: -156.837 flat angles P-C4'-P energy: -94.347 tors. eta vs tors. theta energy: -232.531 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2466.338325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.338325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.832220 (E_RNA) where: Base-Base interactions energy: -1746.597 where: short stacking energy: -722.068 Base-Backbone interact. energy: 0.576 local terms energy: -722.811274 where: bonds (distance) C4'-P energy: -122.337 bonds (distance) P-C4' energy: -119.797 flat angles C4'-P-C4' energy: -161.990 flat angles P-C4'-P energy: -95.713 tors. eta vs tors. theta energy: -222.975 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2345.849880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.849880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.163811 (E_RNA) where: Base-Base interactions energy: -1665.564 where: short stacking energy: -710.404 Base-Backbone interact. energy: -1.812 local terms energy: -680.788490 where: bonds (distance) C4'-P energy: -119.023 bonds (distance) P-C4' energy: -132.102 flat angles C4'-P-C4' energy: -135.566 flat angles P-C4'-P energy: -78.315 tors. eta vs tors. theta energy: -215.782 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2321.305900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.305900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.682461 (E_RNA) where: Base-Base interactions energy: -1658.021 where: short stacking energy: -703.449 Base-Backbone interact. energy: -2.154 local terms energy: -666.507569 where: bonds (distance) C4'-P energy: -99.192 bonds (distance) P-C4' energy: -118.192 flat angles C4'-P-C4' energy: -146.108 flat angles P-C4'-P energy: -100.664 tors. eta vs tors. theta energy: -202.350 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2225.200667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.200667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.466773 (E_RNA) where: Base-Base interactions energy: -1575.350 where: short stacking energy: -664.778 Base-Backbone interact. energy: -0.880 local terms energy: -653.236212 where: bonds (distance) C4'-P energy: -100.884 bonds (distance) P-C4' energy: -131.587 flat angles C4'-P-C4' energy: -135.521 flat angles P-C4'-P energy: -83.463 tors. eta vs tors. theta energy: -201.781 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -2111.077883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.077883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.640482 (E_RNA) where: Base-Base interactions energy: -1509.155 where: short stacking energy: -616.179 Base-Backbone interact. energy: -2.687 local terms energy: -604.798898 where: bonds (distance) C4'-P energy: -114.544 bonds (distance) P-C4' energy: -119.010 flat angles C4'-P-C4' energy: -128.656 flat angles P-C4'-P energy: -83.567 tors. eta vs tors. theta energy: -159.022 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2903.244193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.244193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.335889 (E_RNA) where: Base-Base interactions energy: -2044.749 where: short stacking energy: -897.742 Base-Backbone interact. energy: -0.979 local terms energy: -863.608390 where: bonds (distance) C4'-P energy: -150.420 bonds (distance) P-C4' energy: -136.187 flat angles C4'-P-C4' energy: -185.276 flat angles P-C4'-P energy: -122.942 tors. eta vs tors. theta energy: -268.784 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: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2820.457314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.457314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.812180 (E_RNA) where: Base-Base interactions energy: -2012.080 where: short stacking energy: -859.518 Base-Backbone interact. energy: -2.683 local terms energy: -810.049326 where: bonds (distance) C4'-P energy: -128.279 bonds (distance) P-C4' energy: -142.977 flat angles C4'-P-C4' energy: -178.854 flat angles P-C4'-P energy: -106.832 tors. eta vs tors. theta energy: -253.108 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2763.197108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.197108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.191475 (E_RNA) where: Base-Base interactions energy: -1955.225 where: short stacking energy: -824.856 Base-Backbone interact. energy: -1.902 local terms energy: -810.064094 where: bonds (distance) C4'-P energy: -136.560 bonds (distance) P-C4' energy: -130.691 flat angles C4'-P-C4' energy: -178.837 flat angles P-C4'-P energy: -116.840 tors. eta vs tors. theta energy: -247.136 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2697.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.351929 (E_RNA) where: Base-Base interactions energy: -1914.784 where: short stacking energy: -835.157 Base-Backbone interact. energy: -1.843 local terms energy: -787.724508 where: bonds (distance) C4'-P energy: -121.005 bonds (distance) P-C4' energy: -131.317 flat angles C4'-P-C4' energy: -168.894 flat angles P-C4'-P energy: -112.908 tors. eta vs tors. theta energy: -253.601 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2541.495163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.495163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.885108 (E_RNA) where: Base-Base interactions energy: -1806.927 where: short stacking energy: -768.049 Base-Backbone interact. energy: -2.044 local terms energy: -738.913723 where: bonds (distance) C4'-P energy: -112.501 bonds (distance) P-C4' energy: -136.533 flat angles C4'-P-C4' energy: -149.840 flat angles P-C4'-P energy: -104.864 tors. eta vs tors. theta energy: -235.175 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2447.079725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.079725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.633492 (E_RNA) where: Base-Base interactions energy: -1751.818 where: short stacking energy: -736.278 Base-Backbone interact. energy: -1.210 local terms energy: -697.605767 where: bonds (distance) C4'-P energy: -125.080 bonds (distance) P-C4' energy: -110.818 flat angles C4'-P-C4' energy: -155.407 flat angles P-C4'-P energy: -90.949 tors. eta vs tors. theta energy: -215.352 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: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2382.135530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.135530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.456148 (E_RNA) where: Base-Base interactions energy: -1692.540 where: short stacking energy: -730.183 Base-Backbone interact. energy: -1.398 local terms energy: -692.518325 where: bonds (distance) C4'-P energy: -120.835 bonds (distance) P-C4' energy: -115.549 flat angles C4'-P-C4' energy: -137.808 flat angles P-C4'-P energy: -98.825 tors. eta vs tors. theta energy: -219.502 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2332.752923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.752923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.885424 (E_RNA) where: Base-Base interactions energy: -1654.663 where: short stacking energy: -665.053 Base-Backbone interact. energy: -2.288 local terms energy: -679.934438 where: bonds (distance) C4'-P energy: -100.802 bonds (distance) P-C4' energy: -128.130 flat angles C4'-P-C4' energy: -148.405 flat angles P-C4'-P energy: -93.010 tors. eta vs tors. theta energy: -209.588 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2236.647421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.647421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.081105 (E_RNA) where: Base-Base interactions energy: -1599.413 where: short stacking energy: -660.548 Base-Backbone interact. energy: 0.499 local terms energy: -642.167088 where: bonds (distance) C4'-P energy: -114.144 bonds (distance) P-C4' energy: -97.923 flat angles C4'-P-C4' energy: -147.390 flat angles P-C4'-P energy: -95.829 tors. eta vs tors. theta energy: -186.881 Dist. restrs. and SS energy: 4.434 (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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -2064.262116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.262116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.615133 (E_RNA) where: Base-Base interactions energy: -1517.542 where: short stacking energy: -623.035 Base-Backbone interact. energy: 5.053 local terms energy: -561.126094 where: bonds (distance) C4'-P energy: -113.370 bonds (distance) P-C4' energy: -103.376 flat angles C4'-P-C4' energy: -131.471 flat angles P-C4'-P energy: -66.680 tors. eta vs tors. theta energy: -146.229 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2861.134134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.134134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.881973 (E_RNA) where: Base-Base interactions energy: -1996.820 where: short stacking energy: -860.882 Base-Backbone interact. energy: -2.803 local terms energy: -863.259049 where: bonds (distance) C4'-P energy: -141.445 bonds (distance) P-C4' energy: -162.117 flat angles C4'-P-C4' energy: -175.464 flat angles P-C4'-P energy: -123.100 tors. eta vs tors. theta energy: -261.133 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2824.933494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.933494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.402675 (E_RNA) where: Base-Base interactions energy: -2024.755 where: short stacking energy: -872.407 Base-Backbone interact. energy: -1.616 local terms energy: -804.031468 where: bonds (distance) C4'-P energy: -141.428 bonds (distance) P-C4' energy: -136.334 flat angles C4'-P-C4' energy: -163.814 flat angles P-C4'-P energy: -107.643 tors. eta vs tors. theta energy: -254.812 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2720.947879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.947879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.464892 (E_RNA) where: Base-Base interactions energy: -1913.170 where: short stacking energy: -832.445 Base-Backbone interact. energy: -1.411 local terms energy: -812.884210 where: bonds (distance) C4'-P energy: -128.116 bonds (distance) P-C4' energy: -152.426 flat angles C4'-P-C4' energy: -164.046 flat angles P-C4'-P energy: -120.471 tors. eta vs tors. theta energy: -247.825 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2681.831127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.831127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.973916 (E_RNA) where: Base-Base interactions energy: -1892.553 where: short stacking energy: -827.685 Base-Backbone interact. energy: -1.737 local terms energy: -791.684245 where: bonds (distance) C4'-P energy: -143.723 bonds (distance) P-C4' energy: -130.045 flat angles C4'-P-C4' energy: -156.927 flat angles P-C4'-P energy: -116.512 tors. eta vs tors. theta energy: -244.477 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: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2535.359221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.359221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.362865 (E_RNA) where: Base-Base interactions energy: -1790.530 where: short stacking energy: -759.241 Base-Backbone interact. energy: -0.610 local terms energy: -747.222872 where: bonds (distance) C4'-P energy: -124.004 bonds (distance) P-C4' energy: -143.238 flat angles C4'-P-C4' energy: -155.539 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -222.136 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2481.643796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.643796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.147963 (E_RNA) where: Base-Base interactions energy: -1765.451 where: short stacking energy: -755.841 Base-Backbone interact. energy: -1.707 local terms energy: -716.990748 where: bonds (distance) C4'-P energy: -139.515 bonds (distance) P-C4' energy: -125.520 flat angles C4'-P-C4' energy: -141.147 flat angles P-C4'-P energy: -90.779 tors. eta vs tors. theta energy: -220.031 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2429.956053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.206127 (E_RNA) where: Base-Base interactions energy: -1688.798 where: short stacking energy: -706.813 Base-Backbone interact. energy: 1.664 local terms energy: -746.072235 where: bonds (distance) C4'-P energy: -127.358 bonds (distance) P-C4' energy: -146.310 flat angles C4'-P-C4' energy: -161.784 flat angles P-C4'-P energy: -97.108 tors. eta vs tors. theta energy: -213.512 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2375.571534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.571534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.545460 (E_RNA) where: Base-Base interactions energy: -1702.250 where: short stacking energy: -708.342 Base-Backbone interact. energy: -1.991 local terms energy: -677.304002 where: bonds (distance) C4'-P energy: -105.627 bonds (distance) P-C4' energy: -110.348 flat angles C4'-P-C4' energy: -144.972 flat angles P-C4'-P energy: -100.575 tors. eta vs tors. theta energy: -215.782 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2253.072264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.072264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.791479 (E_RNA) where: Base-Base interactions energy: -1622.713 where: short stacking energy: -676.643 Base-Backbone interact. energy: -2.100 local terms energy: -632.978448 where: bonds (distance) C4'-P energy: -112.130 bonds (distance) P-C4' energy: -111.554 flat angles C4'-P-C4' energy: -131.570 flat angles P-C4'-P energy: -79.281 tors. eta vs tors. theta energy: -198.443 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -2052.521781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.521781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.348004 (E_RNA) where: Base-Base interactions energy: -1443.459 where: short stacking energy: -596.306 Base-Backbone interact. energy: -1.501 local terms energy: -617.388565 where: bonds (distance) C4'-P energy: -101.936 bonds (distance) P-C4' energy: -115.051 flat angles C4'-P-C4' energy: -119.183 flat angles P-C4'-P energy: -99.533 tors. eta vs tors. theta energy: -181.686 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: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2865.703533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.703533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.815518 (E_RNA) where: Base-Base interactions energy: -2005.767 where: short stacking energy: -859.494 Base-Backbone interact. energy: -0.122 local terms energy: -862.926828 where: bonds (distance) C4'-P energy: -161.931 bonds (distance) P-C4' energy: -147.895 flat angles C4'-P-C4' energy: -169.594 flat angles P-C4'-P energy: -119.631 tors. eta vs tors. theta energy: -263.877 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2784.238082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.238082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.802700 (E_RNA) where: Base-Base interactions energy: -1971.626 where: short stacking energy: -868.254 Base-Backbone interact. energy: -3.566 local terms energy: -813.610045 where: bonds (distance) C4'-P energy: -126.140 bonds (distance) P-C4' energy: -145.254 flat angles C4'-P-C4' energy: -166.411 flat angles P-C4'-P energy: -110.007 tors. eta vs tors. theta energy: -265.799 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2747.264509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.264509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.319361 (E_RNA) where: Base-Base interactions energy: -1929.112 where: short stacking energy: -827.168 Base-Backbone interact. energy: -1.940 local terms energy: -821.267270 where: bonds (distance) C4'-P energy: -154.914 bonds (distance) P-C4' energy: -133.542 flat angles C4'-P-C4' energy: -172.764 flat angles P-C4'-P energy: -111.590 tors. eta vs tors. theta energy: -248.457 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2663.407611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.407611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.932719 (E_RNA) where: Base-Base interactions energy: -1893.772 where: short stacking energy: -812.200 Base-Backbone interact. energy: -3.374 local terms energy: -769.785888 where: bonds (distance) C4'-P energy: -121.633 bonds (distance) P-C4' energy: -154.538 flat angles C4'-P-C4' energy: -149.739 flat angles P-C4'-P energy: -101.912 tors. eta vs tors. theta energy: -241.965 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2520.270614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.270614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.650402 (E_RNA) where: Base-Base interactions energy: -1802.043 where: short stacking energy: -761.891 Base-Backbone interact. energy: -0.941 local terms energy: -720.665640 where: bonds (distance) C4'-P energy: -121.399 bonds (distance) P-C4' energy: -118.487 flat angles C4'-P-C4' energy: -159.528 flat angles P-C4'-P energy: -100.497 tors. eta vs tors. theta energy: -220.755 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2474.284723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.284723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.717863 (E_RNA) where: Base-Base interactions energy: -1748.954 where: short stacking energy: -747.647 Base-Backbone interact. energy: -1.080 local terms energy: -727.683853 where: bonds (distance) C4'-P energy: -103.865 bonds (distance) P-C4' energy: -127.464 flat angles C4'-P-C4' energy: -156.926 flat angles P-C4'-P energy: -111.135 tors. eta vs tors. theta energy: -228.294 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2457.772730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.772730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.381213 (E_RNA) where: Base-Base interactions energy: -1741.259 where: short stacking energy: -741.094 Base-Backbone interact. energy: -1.986 local terms energy: -719.135556 where: bonds (distance) C4'-P energy: -126.445 bonds (distance) P-C4' energy: -123.011 flat angles C4'-P-C4' energy: -151.549 flat angles P-C4'-P energy: -101.248 tors. eta vs tors. theta energy: -216.882 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2296.223857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.223857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.771858 (E_RNA) where: Base-Base interactions energy: -1637.059 where: short stacking energy: -703.128 Base-Backbone interact. energy: -3.424 local terms energy: -660.288192 where: bonds (distance) C4'-P energy: -112.367 bonds (distance) P-C4' energy: -129.214 flat angles C4'-P-C4' energy: -145.785 flat angles P-C4'-P energy: -66.610 tors. eta vs tors. theta energy: -206.312 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -2260.404452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.404452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.494278 (E_RNA) where: Base-Base interactions energy: -1621.457 where: short stacking energy: -673.219 Base-Backbone interact. energy: -2.156 local terms energy: -640.880694 where: bonds (distance) C4'-P energy: -112.730 bonds (distance) P-C4' energy: -117.308 flat angles C4'-P-C4' energy: -140.798 flat angles P-C4'-P energy: -71.866 tors. eta vs tors. theta energy: -198.178 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: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -2091.322346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.322346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.661837 (E_RNA) where: Base-Base interactions energy: -1455.174 where: short stacking energy: -623.366 Base-Backbone interact. energy: -4.280 local terms energy: -641.208784 where: bonds (distance) C4'-P energy: -130.857 bonds (distance) P-C4' energy: -121.404 flat angles C4'-P-C4' energy: -144.899 flat angles P-C4'-P energy: -68.580 tors. eta vs tors. theta energy: -175.469 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2874.818402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.818402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.674561 (E_RNA) where: Base-Base interactions energy: -2026.704 where: short stacking energy: -868.687 Base-Backbone interact. energy: -2.946 local terms energy: -849.025354 where: bonds (distance) C4'-P energy: -144.179 bonds (distance) P-C4' energy: -139.503 flat angles C4'-P-C4' energy: -176.761 flat angles P-C4'-P energy: -124.206 tors. eta vs tors. theta energy: -264.376 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2801.371859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.371859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.745023 (E_RNA) where: Base-Base interactions energy: -1964.269 where: short stacking energy: -845.508 Base-Backbone interact. energy: -0.604 local terms energy: -842.871735 where: bonds (distance) C4'-P energy: -149.232 bonds (distance) P-C4' energy: -139.252 flat angles C4'-P-C4' energy: -186.035 flat angles P-C4'-P energy: -104.700 tors. eta vs tors. theta energy: -263.652 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2761.888397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.888397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.386618 (E_RNA) where: Base-Base interactions energy: -1936.658 where: short stacking energy: -819.697 Base-Backbone interact. energy: -2.533 local terms energy: -828.196032 where: bonds (distance) C4'-P energy: -140.726 bonds (distance) P-C4' energy: -146.012 flat angles C4'-P-C4' energy: -163.848 flat angles P-C4'-P energy: -115.960 tors. eta vs tors. theta energy: -261.649 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2673.224342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.224342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.586400 (E_RNA) where: Base-Base interactions energy: -1879.476 where: short stacking energy: -800.858 Base-Backbone interact. energy: -2.848 local terms energy: -795.263176 where: bonds (distance) C4'-P energy: -141.896 bonds (distance) P-C4' energy: -138.218 flat angles C4'-P-C4' energy: -166.991 flat angles P-C4'-P energy: -110.276 tors. eta vs tors. theta energy: -237.883 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2514.294054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.294054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.009127 (E_RNA) where: Base-Base interactions energy: -1753.744 where: short stacking energy: -755.681 Base-Backbone interact. energy: -0.693 local terms energy: -762.572157 where: bonds (distance) C4'-P energy: -124.158 bonds (distance) P-C4' energy: -138.481 flat angles C4'-P-C4' energy: -169.491 flat angles P-C4'-P energy: -106.516 tors. eta vs tors. theta energy: -223.925 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2460.135140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.135140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.977554 (E_RNA) where: Base-Base interactions energy: -1762.969 where: short stacking energy: -729.621 Base-Backbone interact. energy: -2.079 local terms energy: -697.929909 where: bonds (distance) C4'-P energy: -133.603 bonds (distance) P-C4' energy: -126.217 flat angles C4'-P-C4' energy: -143.081 flat angles P-C4'-P energy: -85.172 tors. eta vs tors. theta energy: -209.856 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2432.047780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.047780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.040416 (E_RNA) where: Base-Base interactions energy: -1730.423 where: short stacking energy: -707.325 Base-Backbone interact. energy: -2.606 local terms energy: -703.010741 where: bonds (distance) C4'-P energy: -108.465 bonds (distance) P-C4' energy: -135.228 flat angles C4'-P-C4' energy: -156.308 flat angles P-C4'-P energy: -91.808 tors. eta vs tors. theta energy: -211.202 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2326.215022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.215022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.620758 (E_RNA) where: Base-Base interactions energy: -1659.119 where: short stacking energy: -684.633 Base-Backbone interact. energy: -2.520 local terms energy: -666.981519 where: bonds (distance) C4'-P energy: -108.923 bonds (distance) P-C4' energy: -115.520 flat angles C4'-P-C4' energy: -154.467 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -196.088 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2248.512993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.512993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.388742 (E_RNA) where: Base-Base interactions energy: -1589.501 where: short stacking energy: -652.300 Base-Backbone interact. energy: -2.350 local terms energy: -659.537416 where: bonds (distance) C4'-P energy: -106.306 bonds (distance) P-C4' energy: -126.906 flat angles C4'-P-C4' energy: -141.149 flat angles P-C4'-P energy: -96.651 tors. eta vs tors. theta energy: -188.526 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: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -2135.135999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.135999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.467926 (E_RNA) where: Base-Base interactions energy: -1553.590 where: short stacking energy: -669.807 Base-Backbone interact. energy: 2.377 local terms energy: -591.254506 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -103.243 flat angles C4'-P-C4' energy: -130.466 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -198.594 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2882.731251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.731251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.584933 (E_RNA) where: Base-Base interactions energy: -2036.216 where: short stacking energy: -890.352 Base-Backbone interact. energy: 0.403 local terms energy: -848.772042 where: bonds (distance) C4'-P energy: -137.186 bonds (distance) P-C4' energy: -153.188 flat angles C4'-P-C4' energy: -177.778 flat angles P-C4'-P energy: -109.548 tors. eta vs tors. theta energy: -271.072 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2802.537411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.537411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.542618 (E_RNA) where: Base-Base interactions energy: -1990.506 where: short stacking energy: -870.454 Base-Backbone interact. energy: -2.107 local terms energy: -818.930203 where: bonds (distance) C4'-P energy: -125.287 bonds (distance) P-C4' energy: -142.286 flat angles C4'-P-C4' energy: -167.866 flat angles P-C4'-P energy: -117.787 tors. eta vs tors. theta energy: -265.705 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2772.816689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.816689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.307173 (E_RNA) where: Base-Base interactions energy: -1932.263 where: short stacking energy: -842.748 Base-Backbone interact. energy: -2.354 local terms energy: -844.689722 where: bonds (distance) C4'-P energy: -147.831 bonds (distance) P-C4' energy: -143.581 flat angles C4'-P-C4' energy: -174.543 flat angles P-C4'-P energy: -123.238 tors. eta vs tors. theta energy: -255.497 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2656.997971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.997971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.178640 (E_RNA) where: Base-Base interactions energy: -1895.003 where: short stacking energy: -784.022 Base-Backbone interact. energy: 0.876 local terms energy: -766.052309 where: bonds (distance) C4'-P energy: -138.425 bonds (distance) P-C4' energy: -143.833 flat angles C4'-P-C4' energy: -156.936 flat angles P-C4'-P energy: -90.849 tors. eta vs tors. theta energy: -236.010 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2568.483273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.483273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.017721 (E_RNA) where: Base-Base interactions energy: -1828.415 where: short stacking energy: -794.062 Base-Backbone interact. energy: 4.986 local terms energy: -747.589376 where: bonds (distance) C4'-P energy: -103.404 bonds (distance) P-C4' energy: -141.460 flat angles C4'-P-C4' energy: -166.152 flat angles P-C4'-P energy: -109.349 tors. eta vs tors. theta energy: -227.224 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2486.689220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.689220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.727674 (E_RNA) where: Base-Base interactions energy: -1733.199 where: short stacking energy: -735.351 Base-Backbone interact. energy: -0.561 local terms energy: -757.967926 where: bonds (distance) C4'-P energy: -138.626 bonds (distance) P-C4' energy: -146.791 flat angles C4'-P-C4' energy: -156.589 flat angles P-C4'-P energy: -97.014 tors. eta vs tors. theta energy: -218.948 Dist. restrs. and SS energy: 5.038 (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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2383.814565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.814565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.762063 (E_RNA) where: Base-Base interactions energy: -1685.424 where: short stacking energy: -702.690 Base-Backbone interact. energy: 0.280 local terms energy: -701.618021 where: bonds (distance) C4'-P energy: -125.739 bonds (distance) P-C4' energy: -122.737 flat angles C4'-P-C4' energy: -155.935 flat angles P-C4'-P energy: -80.749 tors. eta vs tors. theta energy: -216.457 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2303.023478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.023478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.265388 (E_RNA) where: Base-Base interactions energy: -1649.043 where: short stacking energy: -707.314 Base-Backbone interact. energy: 2.055 local terms energy: -661.278019 where: bonds (distance) C4'-P energy: -117.452 bonds (distance) P-C4' energy: -116.627 flat angles C4'-P-C4' energy: -137.280 flat angles P-C4'-P energy: -106.716 tors. eta vs tors. theta energy: -183.203 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2274.660033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.660033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.969706 (E_RNA) where: Base-Base interactions energy: -1630.170 where: short stacking energy: -698.266 Base-Backbone interact. energy: -3.408 local terms energy: -645.392460 where: bonds (distance) C4'-P energy: -107.014 bonds (distance) P-C4' energy: -117.879 flat angles C4'-P-C4' energy: -130.413 flat angles P-C4'-P energy: -74.354 tors. eta vs tors. theta energy: -215.733 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -2191.344926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.344926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.712133 (E_RNA) where: Base-Base interactions energy: -1576.327 where: short stacking energy: -654.379 Base-Backbone interact. energy: 0.297 local terms energy: -620.682124 where: bonds (distance) C4'-P energy: -101.573 bonds (distance) P-C4' energy: -125.239 flat angles C4'-P-C4' energy: -131.130 flat angles P-C4'-P energy: -79.105 tors. eta vs tors. theta energy: -183.636 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: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2887.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.220520 (E_RNA) where: Base-Base interactions energy: -2021.987 where: short stacking energy: -889.481 Base-Backbone interact. energy: -0.386 local terms energy: -866.847714 where: bonds (distance) C4'-P energy: -138.367 bonds (distance) P-C4' energy: -162.731 flat angles C4'-P-C4' energy: -190.113 flat angles P-C4'-P energy: -107.928 tors. eta vs tors. theta energy: -267.710 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2787.925182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.925182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.430176 (E_RNA) where: Base-Base interactions energy: -1987.640 where: short stacking energy: -862.586 Base-Backbone interact. energy: -1.405 local terms energy: -803.385852 where: bonds (distance) C4'-P energy: -135.336 bonds (distance) P-C4' energy: -141.828 flat angles C4'-P-C4' energy: -157.309 flat angles P-C4'-P energy: -109.383 tors. eta vs tors. theta energy: -259.530 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2760.900801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.900801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.160809 (E_RNA) where: Base-Base interactions energy: -1938.637 where: short stacking energy: -849.284 Base-Backbone interact. energy: -3.919 local terms energy: -826.604591 where: bonds (distance) C4'-P energy: -147.801 bonds (distance) P-C4' energy: -137.305 flat angles C4'-P-C4' energy: -172.120 flat angles P-C4'-P energy: -111.467 tors. eta vs tors. theta energy: -257.912 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2660.998340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.998340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.323041 (E_RNA) where: Base-Base interactions energy: -1901.717 where: short stacking energy: -762.375 Base-Backbone interact. energy: -2.694 local terms energy: -760.911436 where: bonds (distance) C4'-P energy: -126.848 bonds (distance) P-C4' energy: -142.687 flat angles C4'-P-C4' energy: -162.642 flat angles P-C4'-P energy: -108.130 tors. eta vs tors. theta energy: -220.604 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2517.862618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.862618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.145184 (E_RNA) where: Base-Base interactions energy: -1785.270 where: short stacking energy: -749.260 Base-Backbone interact. energy: -3.344 local terms energy: -731.530514 where: bonds (distance) C4'-P energy: -134.839 bonds (distance) P-C4' energy: -125.104 flat angles C4'-P-C4' energy: -157.387 flat angles P-C4'-P energy: -101.209 tors. eta vs tors. theta energy: -212.991 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2440.993402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.993402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.098083 (E_RNA) where: Base-Base interactions energy: -1734.400 where: short stacking energy: -707.028 Base-Backbone interact. energy: -4.328 local terms energy: -711.370830 where: bonds (distance) C4'-P energy: -126.594 bonds (distance) P-C4' energy: -128.201 flat angles C4'-P-C4' energy: -155.681 flat angles P-C4'-P energy: -88.784 tors. eta vs tors. theta energy: -212.112 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2405.832605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.832605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.215797 (E_RNA) where: Base-Base interactions energy: -1732.780 where: short stacking energy: -728.903 Base-Backbone interact. energy: -1.980 local terms energy: -672.455858 where: bonds (distance) C4'-P energy: -125.579 bonds (distance) P-C4' energy: -115.022 flat angles C4'-P-C4' energy: -123.897 flat angles P-C4'-P energy: -86.455 tors. eta vs tors. theta energy: -221.503 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2335.101294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.101294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.067907 (E_RNA) where: Base-Base interactions energy: -1658.474 where: short stacking energy: -720.190 Base-Backbone interact. energy: -3.870 local terms energy: -675.724116 where: bonds (distance) C4'-P energy: -116.120 bonds (distance) P-C4' energy: -125.087 flat angles C4'-P-C4' energy: -150.773 flat angles P-C4'-P energy: -79.015 tors. eta vs tors. theta energy: -204.729 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2255.898054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.898054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.559918 (E_RNA) where: Base-Base interactions energy: -1612.878 where: short stacking energy: -664.180 Base-Backbone interact. energy: -1.837 local terms energy: -643.844795 where: bonds (distance) C4'-P energy: -107.810 bonds (distance) P-C4' energy: -116.287 flat angles C4'-P-C4' energy: -136.660 flat angles P-C4'-P energy: -78.139 tors. eta vs tors. theta energy: -204.949 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -2081.992914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.992914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.318866 (E_RNA) where: Base-Base interactions energy: -1487.135 where: short stacking energy: -584.446 Base-Backbone interact. energy: -2.095 local terms energy: -597.088650 where: bonds (distance) C4'-P energy: -120.400 bonds (distance) P-C4' energy: -109.337 flat angles C4'-P-C4' energy: -127.546 flat angles P-C4'-P energy: -82.545 tors. eta vs tors. theta energy: -157.260 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2880.855381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.855381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.153707 (E_RNA) where: Base-Base interactions energy: -2030.261 where: short stacking energy: -896.287 Base-Backbone interact. energy: -1.505 local terms energy: -851.386902 where: bonds (distance) C4'-P energy: -151.568 bonds (distance) P-C4' energy: -137.410 flat angles C4'-P-C4' energy: -180.260 flat angles P-C4'-P energy: -121.442 tors. eta vs tors. theta energy: -260.707 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2812.670556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.670556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.970643 (E_RNA) where: Base-Base interactions energy: -1988.238 where: short stacking energy: -844.138 Base-Backbone interact. energy: -2.230 local terms energy: -826.502112 where: bonds (distance) C4'-P energy: -141.309 bonds (distance) P-C4' energy: -139.058 flat angles C4'-P-C4' energy: -167.461 flat angles P-C4'-P energy: -123.747 tors. eta vs tors. theta energy: -254.927 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: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2791.850073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.850073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.181143 (E_RNA) where: Base-Base interactions energy: -1980.946 where: short stacking energy: -862.989 Base-Backbone interact. energy: -1.728 local terms energy: -814.506723 where: bonds (distance) C4'-P energy: -136.403 bonds (distance) P-C4' energy: -148.332 flat angles C4'-P-C4' energy: -162.937 flat angles P-C4'-P energy: -104.358 tors. eta vs tors. theta energy: -262.477 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2658.992897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.992897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.177818 (E_RNA) where: Base-Base interactions energy: -1869.170 where: short stacking energy: -791.977 Base-Backbone interact. energy: 0.763 local terms energy: -794.770861 where: bonds (distance) C4'-P energy: -134.251 bonds (distance) P-C4' energy: -139.894 flat angles C4'-P-C4' energy: -160.057 flat angles P-C4'-P energy: -120.126 tors. eta vs tors. theta energy: -240.444 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2552.835844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.835844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.019817 (E_RNA) where: Base-Base interactions energy: -1806.338 where: short stacking energy: -734.798 Base-Backbone interact. energy: -1.100 local terms energy: -748.581363 where: bonds (distance) C4'-P energy: -131.164 bonds (distance) P-C4' energy: -127.241 flat angles C4'-P-C4' energy: -161.691 flat angles P-C4'-P energy: -107.282 tors. eta vs tors. theta energy: -221.204 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2450.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.577529 (E_RNA) where: Base-Base interactions energy: -1713.170 where: short stacking energy: -699.921 Base-Backbone interact. energy: -2.997 local terms energy: -737.410227 where: bonds (distance) C4'-P energy: -136.775 bonds (distance) P-C4' energy: -140.523 flat angles C4'-P-C4' energy: -141.953 flat angles P-C4'-P energy: -104.920 tors. eta vs tors. theta energy: -213.238 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2368.664835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.664835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.210273 (E_RNA) where: Base-Base interactions energy: -1681.715 where: short stacking energy: -685.952 Base-Backbone interact. energy: -2.862 local terms energy: -687.633153 where: bonds (distance) C4'-P energy: -99.025 bonds (distance) P-C4' energy: -133.347 flat angles C4'-P-C4' energy: -157.098 flat angles P-C4'-P energy: -92.512 tors. eta vs tors. theta energy: -205.651 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2334.782575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.782575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.375164 (E_RNA) where: Base-Base interactions energy: -1663.448 where: short stacking energy: -696.246 Base-Backbone interact. energy: 1.142 local terms energy: -677.068452 where: bonds (distance) C4'-P energy: -110.123 bonds (distance) P-C4' energy: -126.526 flat angles C4'-P-C4' energy: -147.291 flat angles P-C4'-P energy: -89.508 tors. eta vs tors. theta energy: -203.621 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2230.760094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.760094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.029070 (E_RNA) where: Base-Base interactions energy: -1592.985 where: short stacking energy: -670.507 Base-Backbone interact. energy: 1.016 local terms energy: -643.060121 where: bonds (distance) C4'-P energy: -119.161 bonds (distance) P-C4' energy: -105.602 flat angles C4'-P-C4' energy: -138.292 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -190.623 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -2128.451766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.451766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.018609 (E_RNA) where: Base-Base interactions energy: -1474.984 where: short stacking energy: -607.759 Base-Backbone interact. energy: -2.368 local terms energy: -664.666144 where: bonds (distance) C4'-P energy: -123.596 bonds (distance) P-C4' energy: -137.271 flat angles C4'-P-C4' energy: -137.288 flat angles P-C4'-P energy: -80.255 tors. eta vs tors. theta energy: -186.256 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2875.936214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.936214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.223372 (E_RNA) where: Base-Base interactions energy: -2014.517 where: short stacking energy: -866.271 Base-Backbone interact. energy: -1.209 local terms energy: -862.496920 where: bonds (distance) C4'-P energy: -147.830 bonds (distance) P-C4' energy: -150.100 flat angles C4'-P-C4' energy: -183.949 flat angles P-C4'-P energy: -117.023 tors. eta vs tors. theta energy: -263.596 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2807.152704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.152704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.061037 (E_RNA) where: Base-Base interactions energy: -1999.359 where: short stacking energy: -851.128 Base-Backbone interact. energy: -1.450 local terms energy: -811.252114 where: bonds (distance) C4'-P energy: -147.164 bonds (distance) P-C4' energy: -137.787 flat angles C4'-P-C4' energy: -166.534 flat angles P-C4'-P energy: -99.289 tors. eta vs tors. theta energy: -260.479 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2744.466284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.466284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.314950 (E_RNA) where: Base-Base interactions energy: -1930.723 where: short stacking energy: -850.360 Base-Backbone interact. energy: -0.115 local terms energy: -820.476830 where: bonds (distance) C4'-P energy: -139.886 bonds (distance) P-C4' energy: -145.409 flat angles C4'-P-C4' energy: -167.679 flat angles P-C4'-P energy: -105.899 tors. eta vs tors. theta energy: -261.604 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: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2645.030395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.030395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.735617 (E_RNA) where: Base-Base interactions energy: -1883.485 where: short stacking energy: -780.982 Base-Backbone interact. energy: -2.484 local terms energy: -763.766185 where: bonds (distance) C4'-P energy: -155.321 bonds (distance) P-C4' energy: -129.517 flat angles C4'-P-C4' energy: -159.603 flat angles P-C4'-P energy: -92.905 tors. eta vs tors. theta energy: -226.419 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2557.684542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.684542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.876365 (E_RNA) where: Base-Base interactions energy: -1802.040 where: short stacking energy: -776.040 Base-Backbone interact. energy: -1.596 local terms energy: -756.240247 where: bonds (distance) C4'-P energy: -151.361 bonds (distance) P-C4' energy: -130.337 flat angles C4'-P-C4' energy: -163.340 flat angles P-C4'-P energy: -91.504 tors. eta vs tors. theta energy: -219.699 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2439.271569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.271569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.038507 (E_RNA) where: Base-Base interactions energy: -1732.309 where: short stacking energy: -712.218 Base-Backbone interact. energy: 1.349 local terms energy: -712.078276 where: bonds (distance) C4'-P energy: -126.783 bonds (distance) P-C4' energy: -151.052 flat angles C4'-P-C4' energy: -148.355 flat angles P-C4'-P energy: -88.852 tors. eta vs tors. theta energy: -197.036 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2408.587881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.587881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.696423 (E_RNA) where: Base-Base interactions energy: -1712.505 where: short stacking energy: -712.301 Base-Backbone interact. energy: -2.076 local terms energy: -696.115470 where: bonds (distance) C4'-P energy: -117.877 bonds (distance) P-C4' energy: -126.896 flat angles C4'-P-C4' energy: -145.520 flat angles P-C4'-P energy: -95.928 tors. eta vs tors. theta energy: -209.895 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2262.286103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.286103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.838443 (E_RNA) where: Base-Base interactions energy: -1589.099 where: short stacking energy: -662.857 Base-Backbone interact. energy: -1.012 local terms energy: -676.728021 where: bonds (distance) C4'-P energy: -121.584 bonds (distance) P-C4' energy: -115.855 flat angles C4'-P-C4' energy: -142.030 flat angles P-C4'-P energy: -90.137 tors. eta vs tors. theta energy: -207.121 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2225.123779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.123779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.582041 (E_RNA) where: Base-Base interactions energy: -1569.534 where: short stacking energy: -658.903 Base-Backbone interact. energy: -1.436 local terms energy: -656.611833 where: bonds (distance) C4'-P energy: -112.974 bonds (distance) P-C4' energy: -114.797 flat angles C4'-P-C4' energy: -142.852 flat angles P-C4'-P energy: -85.441 tors. eta vs tors. theta energy: -200.548 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -2144.729788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.729788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.703726 (E_RNA) where: Base-Base interactions energy: -1507.916 where: short stacking energy: -640.005 Base-Backbone interact. energy: -0.894 local terms energy: -642.893553 where: bonds (distance) C4'-P energy: -103.747 bonds (distance) P-C4' energy: -114.559 flat angles C4'-P-C4' energy: -133.747 flat angles P-C4'-P energy: -98.842 tors. eta vs tors. theta energy: -191.998 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2892.559304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.559304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.042533 (E_RNA) where: Base-Base interactions energy: -2027.797 where: short stacking energy: -900.570 Base-Backbone interact. energy: -2.988 local terms energy: -863.257352 where: bonds (distance) C4'-P energy: -139.481 bonds (distance) P-C4' energy: -160.186 flat angles C4'-P-C4' energy: -172.690 flat angles P-C4'-P energy: -128.114 tors. eta vs tors. theta energy: -262.787 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2800.309394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.309394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.637029 (E_RNA) where: Base-Base interactions energy: -1986.414 where: short stacking energy: -865.468 Base-Backbone interact. energy: -2.670 local terms energy: -816.552528 where: bonds (distance) C4'-P energy: -146.803 bonds (distance) P-C4' energy: -146.605 flat angles C4'-P-C4' energy: -163.964 flat angles P-C4'-P energy: -105.271 tors. eta vs tors. theta energy: -253.909 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2709.168375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.168375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.746377 (E_RNA) where: Base-Base interactions energy: -1925.560 where: short stacking energy: -805.550 Base-Backbone interact. energy: 1.214 local terms energy: -789.400159 where: bonds (distance) C4'-P energy: -130.763 bonds (distance) P-C4' energy: -133.458 flat angles C4'-P-C4' energy: -174.170 flat angles P-C4'-P energy: -113.400 tors. eta vs tors. theta energy: -237.609 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2695.350544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.350544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.302747 (E_RNA) where: Base-Base interactions energy: -1919.942 where: short stacking energy: -798.988 Base-Backbone interact. energy: -2.999 local terms energy: -777.361092 where: bonds (distance) C4'-P energy: -144.829 bonds (distance) P-C4' energy: -132.203 flat angles C4'-P-C4' energy: -160.398 flat angles P-C4'-P energy: -98.778 tors. eta vs tors. theta energy: -241.153 Dist. restrs. and SS energy: 4.952 (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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2565.169812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.169812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.430800 (E_RNA) where: Base-Base interactions energy: -1821.771 where: short stacking energy: -768.046 Base-Backbone interact. energy: -1.365 local terms energy: -745.294760 where: bonds (distance) C4'-P energy: -119.533 bonds (distance) P-C4' energy: -139.120 flat angles C4'-P-C4' energy: -160.150 flat angles P-C4'-P energy: -96.908 tors. eta vs tors. theta energy: -229.584 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2440.362117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.362117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.215050 (E_RNA) where: Base-Base interactions energy: -1736.733 where: short stacking energy: -722.979 Base-Backbone interact. energy: -2.058 local terms energy: -707.424332 where: bonds (distance) C4'-P energy: -107.015 bonds (distance) P-C4' energy: -140.910 flat angles C4'-P-C4' energy: -157.150 flat angles P-C4'-P energy: -92.557 tors. eta vs tors. theta energy: -209.793 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2378.215397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.215397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.339254 (E_RNA) where: Base-Base interactions energy: -1688.588 where: short stacking energy: -709.346 Base-Backbone interact. energy: -2.245 local terms energy: -690.505947 where: bonds (distance) C4'-P energy: -135.714 bonds (distance) P-C4' energy: -102.961 flat angles C4'-P-C4' energy: -140.259 flat angles P-C4'-P energy: -104.150 tors. eta vs tors. theta energy: -207.422 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2249.719976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.130254 (E_RNA) where: Base-Base interactions energy: -1592.746 where: short stacking energy: -639.726 Base-Backbone interact. energy: -0.934 local terms energy: -661.450367 where: bonds (distance) C4'-P energy: -90.864 bonds (distance) P-C4' energy: -142.353 flat angles C4'-P-C4' energy: -145.870 flat angles P-C4'-P energy: -99.442 tors. eta vs tors. theta energy: -182.921 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2223.526029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.526029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.425454 (E_RNA) where: Base-Base interactions energy: -1592.707 where: short stacking energy: -643.956 Base-Backbone interact. energy: 1.860 local terms energy: -638.578661 where: bonds (distance) C4'-P energy: -97.628 bonds (distance) P-C4' energy: -113.967 flat angles C4'-P-C4' energy: -136.849 flat angles P-C4'-P energy: -108.555 tors. eta vs tors. theta energy: -181.580 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -2145.067666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.067666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.302140 (E_RNA) where: Base-Base interactions energy: -1552.890 where: short stacking energy: -657.701 Base-Backbone interact. energy: -0.711 local terms energy: -600.701344 where: bonds (distance) C4'-P energy: -112.256 bonds (distance) P-C4' energy: -91.687 flat angles C4'-P-C4' energy: -138.257 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -184.768 Dist. restrs. and SS energy: 9.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2874.697740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.697740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.318823 (E_RNA) where: Base-Base interactions energy: -2021.309 where: short stacking energy: -876.928 Base-Backbone interact. energy: -1.157 local terms energy: -854.852765 where: bonds (distance) C4'-P energy: -143.739 bonds (distance) P-C4' energy: -153.583 flat angles C4'-P-C4' energy: -174.279 flat angles P-C4'-P energy: -121.899 tors. eta vs tors. theta energy: -261.352 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2853.087097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.087097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.957355 (E_RNA) where: Base-Base interactions energy: -1981.307 where: short stacking energy: -886.636 Base-Backbone interact. energy: -1.751 local terms energy: -874.898980 where: bonds (distance) C4'-P energy: -133.327 bonds (distance) P-C4' energy: -149.774 flat angles C4'-P-C4' energy: -187.731 flat angles P-C4'-P energy: -129.540 tors. eta vs tors. theta energy: -274.527 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2745.793808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.793808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.784122 (E_RNA) where: Base-Base interactions energy: -1919.465 where: short stacking energy: -839.082 Base-Backbone interact. energy: -2.016 local terms energy: -829.302693 where: bonds (distance) C4'-P energy: -142.956 bonds (distance) P-C4' energy: -152.536 flat angles C4'-P-C4' energy: -174.319 flat angles P-C4'-P energy: -111.453 tors. eta vs tors. theta energy: -248.039 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2653.196943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.196943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.939046 (E_RNA) where: Base-Base interactions energy: -1891.702 where: short stacking energy: -804.324 Base-Backbone interact. energy: -3.557 local terms energy: -760.680712 where: bonds (distance) C4'-P energy: -118.949 bonds (distance) P-C4' energy: -135.844 flat angles C4'-P-C4' energy: -162.084 flat angles P-C4'-P energy: -103.679 tors. eta vs tors. theta energy: -240.124 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2490.490353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.490353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.338782 (E_RNA) where: Base-Base interactions energy: -1750.657 where: short stacking energy: -736.711 Base-Backbone interact. energy: -1.438 local terms energy: -742.243123 where: bonds (distance) C4'-P energy: -147.051 bonds (distance) P-C4' energy: -118.597 flat angles C4'-P-C4' energy: -152.333 flat angles P-C4'-P energy: -118.734 tors. eta vs tors. theta energy: -205.527 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: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2486.671540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.671540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.246668 (E_RNA) where: Base-Base interactions energy: -1773.636 where: short stacking energy: -732.265 Base-Backbone interact. energy: -1.372 local terms energy: -714.239130 where: bonds (distance) C4'-P energy: -114.371 bonds (distance) P-C4' energy: -127.608 flat angles C4'-P-C4' energy: -145.118 flat angles P-C4'-P energy: -114.818 tors. eta vs tors. theta energy: -212.325 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2364.028702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.028702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.922377 (E_RNA) where: Base-Base interactions energy: -1693.899 where: short stacking energy: -722.578 Base-Backbone interact. energy: -0.598 local terms energy: -672.426172 where: bonds (distance) C4'-P energy: -114.505 bonds (distance) P-C4' energy: -114.933 flat angles C4'-P-C4' energy: -150.940 flat angles P-C4'-P energy: -81.012 tors. eta vs tors. theta energy: -211.037 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2334.839553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.839553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.351429 (E_RNA) where: Base-Base interactions energy: -1658.271 where: short stacking energy: -685.370 Base-Backbone interact. energy: -1.506 local terms energy: -679.574752 where: bonds (distance) C4'-P energy: -110.479 bonds (distance) P-C4' energy: -133.390 flat angles C4'-P-C4' energy: -152.603 flat angles P-C4'-P energy: -76.323 tors. eta vs tors. theta energy: -206.780 Dist. restrs. and SS energy: 4.512 (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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2247.601788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.601788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.223881 (E_RNA) where: Base-Base interactions energy: -1596.407 where: short stacking energy: -664.016 Base-Backbone interact. energy: -0.441 local terms energy: -657.376236 where: bonds (distance) C4'-P energy: -102.386 bonds (distance) P-C4' energy: -128.911 flat angles C4'-P-C4' energy: -138.609 flat angles P-C4'-P energy: -82.163 tors. eta vs tors. theta energy: -205.308 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -2166.440664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.440664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.825375 (E_RNA) where: Base-Base interactions energy: -1589.717 where: short stacking energy: -643.233 Base-Backbone interact. energy: -2.169 local terms energy: -579.939938 where: bonds (distance) C4'-P energy: -105.121 bonds (distance) P-C4' energy: -124.495 flat angles C4'-P-C4' energy: -102.957 flat angles P-C4'-P energy: -79.674 tors. eta vs tors. theta energy: -167.693 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2871.145194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.145194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.761097 (E_RNA) where: Base-Base interactions energy: -2012.310 where: short stacking energy: -868.523 Base-Backbone interact. energy: 0.269 local terms energy: -861.720517 where: bonds (distance) C4'-P energy: -133.037 bonds (distance) P-C4' energy: -153.131 flat angles C4'-P-C4' energy: -181.746 flat angles P-C4'-P energy: -130.793 tors. eta vs tors. theta energy: -263.014 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2824.870337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.870337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.742037 (E_RNA) where: Base-Base interactions energy: -1984.113 where: short stacking energy: -843.915 Base-Backbone interact. energy: -2.880 local terms energy: -841.748828 where: bonds (distance) C4'-P energy: -154.100 bonds (distance) P-C4' energy: -150.021 flat angles C4'-P-C4' energy: -176.366 flat angles P-C4'-P energy: -106.038 tors. eta vs tors. theta energy: -255.224 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2734.090836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.090836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.990001 (E_RNA) where: Base-Base interactions energy: -1961.082 where: short stacking energy: -831.358 Base-Backbone interact. energy: -2.158 local terms energy: -775.750751 where: bonds (distance) C4'-P energy: -128.053 bonds (distance) P-C4' energy: -132.254 flat angles C4'-P-C4' energy: -159.047 flat angles P-C4'-P energy: -109.778 tors. eta vs tors. theta energy: -246.619 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2662.143046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.143046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.096831 (E_RNA) where: Base-Base interactions energy: -1889.637 where: short stacking energy: -779.205 Base-Backbone interact. energy: -0.902 local terms energy: -776.557159 where: bonds (distance) C4'-P energy: -132.559 bonds (distance) P-C4' energy: -124.087 flat angles C4'-P-C4' energy: -155.942 flat angles P-C4'-P energy: -126.381 tors. eta vs tors. theta energy: -237.588 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2480.025514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.025514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.869085 (E_RNA) where: Base-Base interactions energy: -1717.217 where: short stacking energy: -716.990 Base-Backbone interact. energy: -4.777 local terms energy: -762.874893 where: bonds (distance) C4'-P energy: -139.698 bonds (distance) P-C4' energy: -125.582 flat angles C4'-P-C4' energy: -168.126 flat angles P-C4'-P energy: -112.889 tors. eta vs tors. theta energy: -216.579 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2508.077084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.077084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.006623 (E_RNA) where: Base-Base interactions energy: -1784.397 where: short stacking energy: -752.599 Base-Backbone interact. energy: -3.193 local terms energy: -723.416618 where: bonds (distance) C4'-P energy: -121.846 bonds (distance) P-C4' energy: -138.584 flat angles C4'-P-C4' energy: -134.797 flat angles P-C4'-P energy: -93.504 tors. eta vs tors. theta energy: -234.685 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2412.948839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.948839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.215301 (E_RNA) where: Base-Base interactions energy: -1685.835 where: short stacking energy: -704.739 Base-Backbone interact. energy: -1.788 local terms energy: -727.592343 where: bonds (distance) C4'-P energy: -101.851 bonds (distance) P-C4' energy: -141.546 flat angles C4'-P-C4' energy: -147.822 flat angles P-C4'-P energy: -117.694 tors. eta vs tors. theta energy: -218.680 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2371.353307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.353307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.975445 (E_RNA) where: Base-Base interactions energy: -1673.978 where: short stacking energy: -683.087 Base-Backbone interact. energy: -5.035 local terms energy: -695.962632 where: bonds (distance) C4'-P energy: -117.827 bonds (distance) P-C4' energy: -133.180 flat angles C4'-P-C4' energy: -140.941 flat angles P-C4'-P energy: -99.018 tors. eta vs tors. theta energy: -204.996 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2271.481789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.481789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.616136 (E_RNA) where: Base-Base interactions energy: -1626.300 where: short stacking energy: -689.614 Base-Backbone interact. energy: 5.671 local terms energy: -653.986311 where: bonds (distance) C4'-P energy: -118.686 bonds (distance) P-C4' energy: -93.324 flat angles C4'-P-C4' energy: -136.892 flat angles P-C4'-P energy: -90.787 tors. eta vs tors. theta energy: -214.298 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -2197.402201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.402201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.797275 (E_RNA) where: Base-Base interactions energy: -1558.788 where: short stacking energy: -675.126 Base-Backbone interact. energy: -1.991 local terms energy: -642.018054 where: bonds (distance) C4'-P energy: -116.327 bonds (distance) P-C4' energy: -112.836 flat angles C4'-P-C4' energy: -125.546 flat angles P-C4'-P energy: -79.449 tors. eta vs tors. theta energy: -207.860 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2869.600600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.600600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.717723 (E_RNA) where: Base-Base interactions energy: -1992.753 where: short stacking energy: -869.672 Base-Backbone interact. energy: 2.155 local terms energy: -883.119654 where: bonds (distance) C4'-P energy: -151.166 bonds (distance) P-C4' energy: -156.973 flat angles C4'-P-C4' energy: -184.034 flat angles P-C4'-P energy: -128.493 tors. eta vs tors. theta energy: -262.454 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2838.986813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.986813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.783379 (E_RNA) where: Base-Base interactions energy: -2013.871 where: short stacking energy: -857.652 Base-Backbone interact. energy: -2.068 local terms energy: -826.844202 where: bonds (distance) C4'-P energy: -141.345 bonds (distance) P-C4' energy: -131.400 flat angles C4'-P-C4' energy: -172.028 flat angles P-C4'-P energy: -120.863 tors. eta vs tors. theta energy: -261.208 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2710.590775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.590775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.252029 (E_RNA) where: Base-Base interactions energy: -1929.392 where: short stacking energy: -830.896 Base-Backbone interact. energy: -1.340 local terms energy: -785.520136 where: bonds (distance) C4'-P energy: -116.928 bonds (distance) P-C4' energy: -146.825 flat angles C4'-P-C4' energy: -161.962 flat angles P-C4'-P energy: -118.807 tors. eta vs tors. theta energy: -240.998 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2685.043395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.043395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.575666 (E_RNA) where: Base-Base interactions energy: -1925.525 where: short stacking energy: -802.162 Base-Backbone interact. energy: -2.721 local terms energy: -761.329398 where: bonds (distance) C4'-P energy: -109.619 bonds (distance) P-C4' energy: -151.635 flat angles C4'-P-C4' energy: -169.433 flat angles P-C4'-P energy: -103.130 tors. eta vs tors. theta energy: -227.512 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2558.948594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.948594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.540585 (E_RNA) where: Base-Base interactions energy: -1805.658 where: short stacking energy: -783.098 Base-Backbone interact. energy: -1.377 local terms energy: -755.505419 where: bonds (distance) C4'-P energy: -136.872 bonds (distance) P-C4' energy: -122.225 flat angles C4'-P-C4' energy: -145.026 flat angles P-C4'-P energy: -120.931 tors. eta vs tors. theta energy: -230.451 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2438.426732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.426732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.100606 (E_RNA) where: Base-Base interactions energy: -1698.768 where: short stacking energy: -728.554 Base-Backbone interact. energy: -0.508 local terms energy: -745.824321 where: bonds (distance) C4'-P energy: -116.055 bonds (distance) P-C4' energy: -129.252 flat angles C4'-P-C4' energy: -172.048 flat angles P-C4'-P energy: -101.096 tors. eta vs tors. theta energy: -227.374 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2400.415564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.415564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.931625 (E_RNA) where: Base-Base interactions energy: -1689.048 where: short stacking energy: -711.692 Base-Backbone interact. energy: -0.524 local terms energy: -714.359762 where: bonds (distance) C4'-P energy: -116.473 bonds (distance) P-C4' energy: -140.006 flat angles C4'-P-C4' energy: -153.721 flat angles P-C4'-P energy: -100.251 tors. eta vs tors. theta energy: -203.908 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2328.866158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.866158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.651532 (E_RNA) where: Base-Base interactions energy: -1644.332 where: short stacking energy: -669.475 Base-Backbone interact. energy: -2.265 local terms energy: -688.054147 where: bonds (distance) C4'-P energy: -130.015 bonds (distance) P-C4' energy: -126.287 flat angles C4'-P-C4' energy: -141.175 flat angles P-C4'-P energy: -90.538 tors. eta vs tors. theta energy: -200.039 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2252.546441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.546441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.935496 (E_RNA) where: Base-Base interactions energy: -1587.099 where: short stacking energy: -666.111 Base-Backbone interact. energy: 2.175 local terms energy: -671.011032 where: bonds (distance) C4'-P energy: -113.466 bonds (distance) P-C4' energy: -116.390 flat angles C4'-P-C4' energy: -154.204 flat angles P-C4'-P energy: -88.747 tors. eta vs tors. theta energy: -198.204 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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -2156.909793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.909793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.169928 (E_RNA) where: Base-Base interactions energy: -1499.360 where: short stacking energy: -607.390 Base-Backbone interact. energy: -1.331 local terms energy: -662.479803 where: bonds (distance) C4'-P energy: -103.549 bonds (distance) P-C4' energy: -118.157 flat angles C4'-P-C4' energy: -157.241 flat angles P-C4'-P energy: -95.147 tors. eta vs tors. theta energy: -188.385 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2871.914753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.914753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.413088 (E_RNA) where: Base-Base interactions energy: -2001.891 where: short stacking energy: -879.858 Base-Backbone interact. energy: -1.751 local terms energy: -870.770583 where: bonds (distance) C4'-P energy: -149.979 bonds (distance) P-C4' energy: -155.188 flat angles C4'-P-C4' energy: -179.245 flat angles P-C4'-P energy: -120.385 tors. eta vs tors. theta energy: -265.974 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2833.043924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.043924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.233018 (E_RNA) where: Base-Base interactions energy: -1980.049 where: short stacking energy: -870.639 Base-Backbone interact. energy: -2.557 local terms energy: -855.627305 where: bonds (distance) C4'-P energy: -140.184 bonds (distance) P-C4' energy: -153.237 flat angles C4'-P-C4' energy: -174.430 flat angles P-C4'-P energy: -128.359 tors. eta vs tors. theta energy: -259.417 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2777.599889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.599889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.263889 (E_RNA) where: Base-Base interactions energy: -1961.407 where: short stacking energy: -862.229 Base-Backbone interact. energy: -1.275 local terms energy: -820.581575 where: bonds (distance) C4'-P energy: -139.892 bonds (distance) P-C4' energy: -148.180 flat angles C4'-P-C4' energy: -154.272 flat angles P-C4'-P energy: -113.683 tors. eta vs tors. theta energy: -264.555 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2676.823596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.823596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.848649 (E_RNA) where: Base-Base interactions energy: -1913.202 where: short stacking energy: -782.553 Base-Backbone interact. energy: -0.052 local terms energy: -766.593935 where: bonds (distance) C4'-P energy: -141.362 bonds (distance) P-C4' energy: -117.809 flat angles C4'-P-C4' energy: -160.117 flat angles P-C4'-P energy: -125.030 tors. eta vs tors. theta energy: -222.276 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2579.860556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.860556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.848887 (E_RNA) where: Base-Base interactions energy: -1834.166 where: short stacking energy: -775.644 Base-Backbone interact. energy: -2.771 local terms energy: -744.912725 where: bonds (distance) C4'-P energy: -120.675 bonds (distance) P-C4' energy: -126.663 flat angles C4'-P-C4' energy: -154.703 flat angles P-C4'-P energy: -105.789 tors. eta vs tors. theta energy: -237.083 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2458.427090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.427090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.801224 (E_RNA) where: Base-Base interactions energy: -1749.981 where: short stacking energy: -727.655 Base-Backbone interact. energy: -1.616 local terms energy: -712.204470 where: bonds (distance) C4'-P energy: -123.702 bonds (distance) P-C4' energy: -116.112 flat angles C4'-P-C4' energy: -154.138 flat angles P-C4'-P energy: -100.580 tors. eta vs tors. theta energy: -217.673 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2411.752714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.752714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.420546 (E_RNA) where: Base-Base interactions energy: -1735.008 where: short stacking energy: -733.130 Base-Backbone interact. energy: 2.845 local terms energy: -685.257732 where: bonds (distance) C4'-P energy: -114.152 bonds (distance) P-C4' energy: -107.652 flat angles C4'-P-C4' energy: -157.306 flat angles P-C4'-P energy: -92.495 tors. eta vs tors. theta energy: -213.653 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2327.835900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.835900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.188570 (E_RNA) where: Base-Base interactions energy: -1649.310 where: short stacking energy: -689.763 Base-Backbone interact. energy: -1.145 local terms energy: -681.733886 where: bonds (distance) C4'-P energy: -113.401 bonds (distance) P-C4' energy: -132.202 flat angles C4'-P-C4' energy: -151.566 flat angles P-C4'-P energy: -84.675 tors. eta vs tors. theta energy: -199.889 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2296.865690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.865690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.328302 (E_RNA) where: Base-Base interactions energy: -1647.857 where: short stacking energy: -695.882 Base-Backbone interact. energy: 0.247 local terms energy: -652.717965 where: bonds (distance) C4'-P energy: -103.379 bonds (distance) P-C4' energy: -105.503 flat angles C4'-P-C4' energy: -152.162 flat angles P-C4'-P energy: -88.812 tors. eta vs tors. theta energy: -202.862 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -2157.990616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.990616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.742463 (E_RNA) where: Base-Base interactions energy: -1528.738 where: short stacking energy: -614.613 Base-Backbone interact. energy: 0.830 local terms energy: -636.835218 where: bonds (distance) C4'-P energy: -118.525 bonds (distance) P-C4' energy: -115.778 flat angles C4'-P-C4' energy: -132.869 flat angles P-C4'-P energy: -87.231 tors. eta vs tors. theta energy: -182.431 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2880.626651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.626651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.967342 (E_RNA) where: Base-Base interactions energy: -2013.916 where: short stacking energy: -885.288 Base-Backbone interact. energy: -0.697 local terms energy: -868.354826 where: bonds (distance) C4'-P energy: -152.037 bonds (distance) P-C4' energy: -150.529 flat angles C4'-P-C4' energy: -179.649 flat angles P-C4'-P energy: -118.508 tors. eta vs tors. theta energy: -267.631 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2831.391703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.391703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.413625 (E_RNA) where: Base-Base interactions energy: -1990.522 where: short stacking energy: -863.731 Base-Backbone interact. energy: -2.175 local terms energy: -843.716013 where: bonds (distance) C4'-P energy: -139.525 bonds (distance) P-C4' energy: -155.969 flat angles C4'-P-C4' energy: -167.110 flat angles P-C4'-P energy: -120.909 tors. eta vs tors. theta energy: -260.203 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2744.899066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.899066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.257890 (E_RNA) where: Base-Base interactions energy: -1952.089 where: short stacking energy: -835.625 Base-Backbone interact. energy: -2.949 local terms energy: -796.220020 where: bonds (distance) C4'-P energy: -135.125 bonds (distance) P-C4' energy: -144.231 flat angles C4'-P-C4' energy: -169.689 flat angles P-C4'-P energy: -88.758 tors. eta vs tors. theta energy: -258.417 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2649.232289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.232289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.940014 (E_RNA) where: Base-Base interactions energy: -1887.861 where: short stacking energy: -781.665 Base-Backbone interact. energy: -3.928 local terms energy: -761.150369 where: bonds (distance) C4'-P energy: -128.383 bonds (distance) P-C4' energy: -140.893 flat angles C4'-P-C4' energy: -169.066 flat angles P-C4'-P energy: -104.554 tors. eta vs tors. theta energy: -218.255 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2587.959287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.959287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.522054 (E_RNA) where: Base-Base interactions energy: -1795.351 where: short stacking energy: -766.276 Base-Backbone interact. energy: -2.750 local terms energy: -792.420826 where: bonds (distance) C4'-P energy: -145.625 bonds (distance) P-C4' energy: -139.840 flat angles C4'-P-C4' energy: -161.225 flat angles P-C4'-P energy: -112.030 tors. eta vs tors. theta energy: -233.701 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2495.662620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.662620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.827527 (E_RNA) where: Base-Base interactions energy: -1793.120 where: short stacking energy: -762.535 Base-Backbone interact. energy: 2.926 local terms energy: -707.634267 where: bonds (distance) C4'-P energy: -123.318 bonds (distance) P-C4' energy: -120.912 flat angles C4'-P-C4' energy: -156.374 flat angles P-C4'-P energy: -93.743 tors. eta vs tors. theta energy: -213.286 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2474.346459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.346459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.821252 (E_RNA) where: Base-Base interactions energy: -1760.412 where: short stacking energy: -735.597 Base-Backbone interact. energy: -2.496 local terms energy: -716.913965 where: bonds (distance) C4'-P energy: -115.443 bonds (distance) P-C4' energy: -134.221 flat angles C4'-P-C4' energy: -143.640 flat angles P-C4'-P energy: -90.369 tors. eta vs tors. theta energy: -233.240 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2329.152910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.152910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.105140 (E_RNA) where: Base-Base interactions energy: -1649.646 where: short stacking energy: -699.358 Base-Backbone interact. energy: -1.883 local terms energy: -680.575384 where: bonds (distance) C4'-P energy: -120.808 bonds (distance) P-C4' energy: -124.280 flat angles C4'-P-C4' energy: -150.887 flat angles P-C4'-P energy: -83.762 tors. eta vs tors. theta energy: -200.838 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -2240.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.226362 (E_RNA) where: Base-Base interactions energy: -1609.525 where: short stacking energy: -675.100 Base-Backbone interact. energy: 0.116 local terms energy: -633.816711 where: bonds (distance) C4'-P energy: -94.988 bonds (distance) P-C4' energy: -112.835 flat angles C4'-P-C4' energy: -146.780 flat angles P-C4'-P energy: -84.467 tors. eta vs tors. theta energy: -194.746 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -2112.108475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.108475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.227247 (E_RNA) where: Base-Base interactions energy: -1529.235 where: short stacking energy: -618.767 Base-Backbone interact. energy: -0.344 local terms energy: -590.648544 where: bonds (distance) C4'-P energy: -120.114 bonds (distance) P-C4' energy: -112.256 flat angles C4'-P-C4' energy: -130.328 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -169.584 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2887.269937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.269937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.004273 (E_RNA) where: Base-Base interactions energy: -2012.197 where: short stacking energy: -887.915 Base-Backbone interact. energy: -1.931 local terms energy: -875.876247 where: bonds (distance) C4'-P energy: -146.315 bonds (distance) P-C4' energy: -160.432 flat angles C4'-P-C4' energy: -173.518 flat angles P-C4'-P energy: -121.349 tors. eta vs tors. theta energy: -274.262 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2824.209016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.209016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.385357 (E_RNA) where: Base-Base interactions energy: -1982.611 where: short stacking energy: -860.693 Base-Backbone interact. energy: -0.503 local terms energy: -846.270926 where: bonds (distance) C4'-P energy: -139.930 bonds (distance) P-C4' energy: -150.803 flat angles C4'-P-C4' energy: -171.935 flat angles P-C4'-P energy: -122.042 tors. eta vs tors. theta energy: -261.561 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2731.009596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.009596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.976861 (E_RNA) where: Base-Base interactions energy: -1952.963 where: short stacking energy: -822.279 Base-Backbone interact. energy: 0.245 local terms energy: -785.258752 where: bonds (distance) C4'-P energy: -138.695 bonds (distance) P-C4' energy: -114.790 flat angles C4'-P-C4' energy: -167.694 flat angles P-C4'-P energy: -110.166 tors. eta vs tors. theta energy: -253.914 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2703.673113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.673113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.838651 (E_RNA) where: Base-Base interactions energy: -1958.548 where: short stacking energy: -811.408 Base-Backbone interact. energy: -4.488 local terms energy: -743.802204 where: bonds (distance) C4'-P energy: -108.228 bonds (distance) P-C4' energy: -140.082 flat angles C4'-P-C4' energy: -148.716 flat angles P-C4'-P energy: -114.226 tors. eta vs tors. theta energy: -232.550 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2601.548971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.548971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.051360 (E_RNA) where: Base-Base interactions energy: -1849.679 where: short stacking energy: -789.263 Base-Backbone interact. energy: -1.464 local terms energy: -752.908041 where: bonds (distance) C4'-P energy: -135.904 bonds (distance) P-C4' energy: -112.435 flat angles C4'-P-C4' energy: -160.422 flat angles P-C4'-P energy: -104.823 tors. eta vs tors. theta energy: -239.323 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2503.068355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.068355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.763367 (E_RNA) where: Base-Base interactions energy: -1781.423 where: short stacking energy: -767.378 Base-Backbone interact. energy: -2.188 local terms energy: -724.153239 where: bonds (distance) C4'-P energy: -118.484 bonds (distance) P-C4' energy: -130.273 flat angles C4'-P-C4' energy: -161.481 flat angles P-C4'-P energy: -87.371 tors. eta vs tors. theta energy: -226.544 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2401.741726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.741726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.062275 (E_RNA) where: Base-Base interactions energy: -1721.838 where: short stacking energy: -710.204 Base-Backbone interact. energy: -1.663 local terms energy: -683.560611 where: bonds (distance) C4'-P energy: -118.200 bonds (distance) P-C4' energy: -115.091 flat angles C4'-P-C4' energy: -152.615 flat angles P-C4'-P energy: -91.368 tors. eta vs tors. theta energy: -206.286 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2305.292734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.292734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.602420 (E_RNA) where: Base-Base interactions energy: -1643.920 where: short stacking energy: -701.760 Base-Backbone interact. energy: -0.420 local terms energy: -664.262941 where: bonds (distance) C4'-P energy: -105.193 bonds (distance) P-C4' energy: -116.642 flat angles C4'-P-C4' energy: -149.749 flat angles P-C4'-P energy: -78.696 tors. eta vs tors. theta energy: -213.984 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: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2205.017919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.017919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.627378 (E_RNA) where: Base-Base interactions energy: -1558.904 where: short stacking energy: -642.603 Base-Backbone interact. energy: 0.749 local terms energy: -655.472129 where: bonds (distance) C4'-P energy: -107.039 bonds (distance) P-C4' energy: -120.204 flat angles C4'-P-C4' energy: -144.473 flat angles P-C4'-P energy: -91.052 tors. eta vs tors. theta energy: -192.705 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -2193.228160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.228160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.269478 (E_RNA) where: Base-Base interactions energy: -1574.223 where: short stacking energy: -629.218 Base-Backbone interact. energy: -1.206 local terms energy: -623.840422 where: bonds (distance) C4'-P energy: -105.332 bonds (distance) P-C4' energy: -111.222 flat angles C4'-P-C4' energy: -132.672 flat angles P-C4'-P energy: -90.403 tors. eta vs tors. theta energy: -184.211 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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2878.506371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.506371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.597857 (E_RNA) where: Base-Base interactions energy: -2034.106 where: short stacking energy: -881.182 Base-Backbone interact. energy: -3.042 local terms energy: -848.449429 where: bonds (distance) C4'-P energy: -132.633 bonds (distance) P-C4' energy: -152.057 flat angles C4'-P-C4' energy: -181.496 flat angles P-C4'-P energy: -118.411 tors. eta vs tors. theta energy: -263.853 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2805.897524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.897524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.772881 (E_RNA) where: Base-Base interactions energy: -1944.061 where: short stacking energy: -865.212 Base-Backbone interact. energy: 2.090 local terms energy: -866.801898 where: bonds (distance) C4'-P energy: -160.323 bonds (distance) P-C4' energy: -145.447 flat angles C4'-P-C4' energy: -182.586 flat angles P-C4'-P energy: -115.993 tors. eta vs tors. theta energy: -262.454 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: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2747.196236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.196236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.457387 (E_RNA) where: Base-Base interactions energy: -1958.542 where: short stacking energy: -809.611 Base-Backbone interact. energy: -3.566 local terms energy: -791.349670 where: bonds (distance) C4'-P energy: -138.498 bonds (distance) P-C4' energy: -147.378 flat angles C4'-P-C4' energy: -162.547 flat angles P-C4'-P energy: -105.900 tors. eta vs tors. theta energy: -237.027 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2654.159182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.159182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.498367 (E_RNA) where: Base-Base interactions energy: -1893.341 where: short stacking energy: -797.598 Base-Backbone interact. energy: -2.022 local terms energy: -765.135296 where: bonds (distance) C4'-P energy: -118.254 bonds (distance) P-C4' energy: -137.070 flat angles C4'-P-C4' energy: -152.488 flat angles P-C4'-P energy: -111.343 tors. eta vs tors. theta energy: -245.981 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2594.824699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.824699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.314302 (E_RNA) where: Base-Base interactions energy: -1822.895 where: short stacking energy: -793.963 Base-Backbone interact. energy: -1.024 local terms energy: -774.395216 where: bonds (distance) C4'-P energy: -133.478 bonds (distance) P-C4' energy: -135.687 flat angles C4'-P-C4' energy: -159.323 flat angles P-C4'-P energy: -109.765 tors. eta vs tors. theta energy: -236.143 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2527.836323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.836323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.742787 (E_RNA) where: Base-Base interactions energy: -1819.899 where: short stacking energy: -754.442 Base-Backbone interact. energy: -3.684 local terms energy: -707.159909 where: bonds (distance) C4'-P energy: -107.660 bonds (distance) P-C4' energy: -130.968 flat angles C4'-P-C4' energy: -158.410 flat angles P-C4'-P energy: -90.735 tors. eta vs tors. theta energy: -219.388 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2383.746698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.746698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.024754 (E_RNA) where: Base-Base interactions energy: -1701.806 where: short stacking energy: -741.991 Base-Backbone interact. energy: -0.999 local terms energy: -685.219903 where: bonds (distance) C4'-P energy: -112.583 bonds (distance) P-C4' energy: -113.419 flat angles C4'-P-C4' energy: -153.239 flat angles P-C4'-P energy: -85.173 tors. eta vs tors. theta energy: -220.806 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2332.411256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.411256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.773795 (E_RNA) where: Base-Base interactions energy: -1640.350 where: short stacking energy: -679.919 Base-Backbone interact. energy: -2.708 local terms energy: -691.715387 where: bonds (distance) C4'-P energy: -119.909 bonds (distance) P-C4' energy: -136.227 flat angles C4'-P-C4' energy: -145.025 flat angles P-C4'-P energy: -97.095 tors. eta vs tors. theta energy: -193.459 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2261.871067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.871067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.438382 (E_RNA) where: Base-Base interactions energy: -1620.643 where: short stacking energy: -675.676 Base-Backbone interact. energy: 6.684 local terms energy: -652.479590 where: bonds (distance) C4'-P energy: -111.989 bonds (distance) P-C4' energy: -110.194 flat angles C4'-P-C4' energy: -147.499 flat angles P-C4'-P energy: -96.739 tors. eta vs tors. theta energy: -186.059 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -2140.400755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.400755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.292295 (E_RNA) where: Base-Base interactions energy: -1517.889 where: short stacking energy: -622.124 Base-Backbone interact. energy: -0.947 local terms energy: -627.455465 where: bonds (distance) C4'-P energy: -120.135 bonds (distance) P-C4' energy: -99.477 flat angles C4'-P-C4' energy: -131.576 flat angles P-C4'-P energy: -86.068 tors. eta vs tors. theta energy: -190.200 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2900.672464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.672464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.187400 (E_RNA) where: Base-Base interactions energy: -2027.695 where: short stacking energy: -882.546 Base-Backbone interact. energy: -3.207 local terms energy: -876.285471 where: bonds (distance) C4'-P energy: -156.400 bonds (distance) P-C4' energy: -150.121 flat angles C4'-P-C4' energy: -181.689 flat angles P-C4'-P energy: -124.181 tors. eta vs tors. theta energy: -263.895 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2806.021876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.021876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.855530 (E_RNA) where: Base-Base interactions energy: -1966.068 where: short stacking energy: -861.675 Base-Backbone interact. energy: -2.845 local terms energy: -839.941914 where: bonds (distance) C4'-P energy: -154.055 bonds (distance) P-C4' energy: -135.246 flat angles C4'-P-C4' energy: -181.261 flat angles P-C4'-P energy: -116.675 tors. eta vs tors. theta energy: -252.705 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2775.038706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.038706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.078441 (E_RNA) where: Base-Base interactions energy: -1989.659 where: short stacking energy: -849.869 Base-Backbone interact. energy: 3.194 local terms energy: -791.613284 where: bonds (distance) C4'-P energy: -132.879 bonds (distance) P-C4' energy: -136.444 flat angles C4'-P-C4' energy: -168.609 flat angles P-C4'-P energy: -113.683 tors. eta vs tors. theta energy: -239.998 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2708.586323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.586323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.806714 (E_RNA) where: Base-Base interactions energy: -1929.913 where: short stacking energy: -840.365 Base-Backbone interact. energy: 0.021 local terms energy: -784.914301 where: bonds (distance) C4'-P energy: -129.603 bonds (distance) P-C4' energy: -124.428 flat angles C4'-P-C4' energy: -166.400 flat angles P-C4'-P energy: -111.621 tors. eta vs tors. theta energy: -252.862 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2583.371776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.371776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.583944 (E_RNA) where: Base-Base interactions energy: -1815.354 where: short stacking energy: -766.229 Base-Backbone interact. energy: -3.429 local terms energy: -766.800834 where: bonds (distance) C4'-P energy: -131.163 bonds (distance) P-C4' energy: -138.055 flat angles C4'-P-C4' energy: -156.301 flat angles P-C4'-P energy: -100.853 tors. eta vs tors. theta energy: -240.429 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2486.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.914540 (E_RNA) where: Base-Base interactions energy: -1741.493 where: short stacking energy: -720.909 Base-Backbone interact. energy: -2.320 local terms energy: -746.100711 where: bonds (distance) C4'-P energy: -137.394 bonds (distance) P-C4' energy: -147.473 flat angles C4'-P-C4' energy: -148.444 flat angles P-C4'-P energy: -85.457 tors. eta vs tors. theta energy: -227.333 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2420.966092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.966092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.923186 (E_RNA) where: Base-Base interactions energy: -1743.462 where: short stacking energy: -721.627 Base-Backbone interact. energy: -0.764 local terms energy: -681.696519 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -109.151 flat angles C4'-P-C4' energy: -149.615 flat angles P-C4'-P energy: -95.600 tors. eta vs tors. theta energy: -213.665 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2359.950379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.950379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.161735 (E_RNA) where: Base-Base interactions energy: -1675.704 where: short stacking energy: -693.831 Base-Backbone interact. energy: -3.605 local terms energy: -683.852120 where: bonds (distance) C4'-P energy: -129.087 bonds (distance) P-C4' energy: -120.756 flat angles C4'-P-C4' energy: -149.067 flat angles P-C4'-P energy: -83.521 tors. eta vs tors. theta energy: -201.421 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2231.863810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.863810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.451846 (E_RNA) where: Base-Base interactions energy: -1576.479 where: short stacking energy: -632.136 Base-Backbone interact. energy: 0.207 local terms energy: -660.179482 where: bonds (distance) C4'-P energy: -112.382 bonds (distance) P-C4' energy: -128.304 flat angles C4'-P-C4' energy: -144.342 flat angles P-C4'-P energy: -89.123 tors. eta vs tors. theta energy: -186.029 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -2166.299612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.299612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.393184 (E_RNA) where: Base-Base interactions energy: -1533.887 where: short stacking energy: -625.126 Base-Backbone interact. energy: -0.742 local terms energy: -636.763317 where: bonds (distance) C4'-P energy: -94.775 bonds (distance) P-C4' energy: -118.155 flat angles C4'-P-C4' energy: -155.495 flat angles P-C4'-P energy: -78.251 tors. eta vs tors. theta energy: -190.087 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2892.289044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.289044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.036126 (E_RNA) where: Base-Base interactions energy: -2026.530 where: short stacking energy: -880.122 Base-Backbone interact. energy: -1.885 local terms energy: -870.621086 where: bonds (distance) C4'-P energy: -149.602 bonds (distance) P-C4' energy: -145.495 flat angles C4'-P-C4' energy: -177.500 flat angles P-C4'-P energy: -131.547 tors. eta vs tors. theta energy: -266.477 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2827.715420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.715420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.308580 (E_RNA) where: Base-Base interactions energy: -1976.997 where: short stacking energy: -854.282 Base-Backbone interact. energy: -2.134 local terms energy: -851.178266 where: bonds (distance) C4'-P energy: -144.231 bonds (distance) P-C4' energy: -153.962 flat angles C4'-P-C4' energy: -172.121 flat angles P-C4'-P energy: -128.109 tors. eta vs tors. theta energy: -252.756 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2762.688171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.688171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.049612 (E_RNA) where: Base-Base interactions energy: -1992.462 where: short stacking energy: -840.426 Base-Backbone interact. energy: -0.275 local terms energy: -773.312463 where: bonds (distance) C4'-P energy: -133.113 bonds (distance) P-C4' energy: -138.713 flat angles C4'-P-C4' energy: -147.773 flat angles P-C4'-P energy: -114.952 tors. eta vs tors. theta energy: -238.761 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2694.316775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.316775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.505111 (E_RNA) where: Base-Base interactions energy: -1905.522 where: short stacking energy: -830.848 Base-Backbone interact. energy: -2.268 local terms energy: -792.715011 where: bonds (distance) C4'-P energy: -130.929 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -166.758 flat angles P-C4'-P energy: -120.607 tors. eta vs tors. theta energy: -245.842 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2602.170735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.170735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.654215 (E_RNA) where: Base-Base interactions energy: -1838.276 where: short stacking energy: -800.940 Base-Backbone interact. energy: -3.267 local terms energy: -765.111428 where: bonds (distance) C4'-P energy: -129.618 bonds (distance) P-C4' energy: -140.694 flat angles C4'-P-C4' energy: -161.198 flat angles P-C4'-P energy: -85.406 tors. eta vs tors. theta energy: -248.196 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2482.678784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.678784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.336800 (E_RNA) where: Base-Base interactions energy: -1790.924 where: short stacking energy: -737.712 Base-Backbone interact. energy: -1.894 local terms energy: -692.519210 where: bonds (distance) C4'-P energy: -121.592 bonds (distance) P-C4' energy: -115.000 flat angles C4'-P-C4' energy: -150.340 flat angles P-C4'-P energy: -92.409 tors. eta vs tors. theta energy: -213.178 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2411.802982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.802982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.767118 (E_RNA) where: Base-Base interactions energy: -1706.125 where: short stacking energy: -711.182 Base-Backbone interact. energy: -3.206 local terms energy: -706.436297 where: bonds (distance) C4'-P energy: -122.326 bonds (distance) P-C4' energy: -127.768 flat angles C4'-P-C4' energy: -142.507 flat angles P-C4'-P energy: -97.559 tors. eta vs tors. theta energy: -216.276 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2301.917602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.917602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.637092 (E_RNA) where: Base-Base interactions energy: -1622.698 where: short stacking energy: -671.558 Base-Backbone interact. energy: -1.890 local terms energy: -682.048671 where: bonds (distance) C4'-P energy: -124.138 bonds (distance) P-C4' energy: -131.273 flat angles C4'-P-C4' energy: -136.939 flat angles P-C4'-P energy: -93.888 tors. eta vs tors. theta energy: -195.811 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2220.745906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.745906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.346680 (E_RNA) where: Base-Base interactions energy: -1600.949 where: short stacking energy: -651.557 Base-Backbone interact. energy: -1.539 local terms energy: -623.858144 where: bonds (distance) C4'-P energy: -114.443 bonds (distance) P-C4' energy: -116.848 flat angles C4'-P-C4' energy: -117.759 flat angles P-C4'-P energy: -86.004 tors. eta vs tors. theta energy: -188.804 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -2150.632679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.632679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.236312 (E_RNA) where: Base-Base interactions energy: -1537.022 where: short stacking energy: -660.574 Base-Backbone interact. energy: 0.896 local terms energy: -622.110014 where: bonds (distance) C4'-P energy: -105.326 bonds (distance) P-C4' energy: -126.734 flat angles C4'-P-C4' energy: -131.280 flat angles P-C4'-P energy: -69.884 tors. eta vs tors. theta energy: -188.886 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2866.958793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.958793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.946541 (E_RNA) where: Base-Base interactions energy: -2021.887 where: short stacking energy: -875.361 Base-Backbone interact. energy: 1.981 local terms energy: -854.040738 where: bonds (distance) C4'-P energy: -154.478 bonds (distance) P-C4' energy: -144.527 flat angles C4'-P-C4' energy: -173.504 flat angles P-C4'-P energy: -121.121 tors. eta vs tors. theta energy: -260.411 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2814.299202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.299202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.915012 (E_RNA) where: Base-Base interactions energy: -1999.663 where: short stacking energy: -865.390 Base-Backbone interact. energy: -0.600 local terms energy: -816.651941 where: bonds (distance) C4'-P energy: -132.949 bonds (distance) P-C4' energy: -132.654 flat angles C4'-P-C4' energy: -170.732 flat angles P-C4'-P energy: -122.839 tors. eta vs tors. theta energy: -257.477 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2740.548729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.548729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.307451 (E_RNA) where: Base-Base interactions energy: -1957.578 where: short stacking energy: -807.511 Base-Backbone interact. energy: -1.938 local terms energy: -784.791538 where: bonds (distance) C4'-P energy: -143.288 bonds (distance) P-C4' energy: -136.215 flat angles C4'-P-C4' energy: -160.388 flat angles P-C4'-P energy: -107.644 tors. eta vs tors. theta energy: -237.255 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2704.294783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.294783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.736318 (E_RNA) where: Base-Base interactions energy: -1918.763 where: short stacking energy: -831.944 Base-Backbone interact. energy: -1.096 local terms energy: -790.877160 where: bonds (distance) C4'-P energy: -130.527 bonds (distance) P-C4' energy: -131.436 flat angles C4'-P-C4' energy: -168.969 flat angles P-C4'-P energy: -108.586 tors. eta vs tors. theta energy: -251.358 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2604.580733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.580733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.261882 (E_RNA) where: Base-Base interactions energy: -1830.156 where: short stacking energy: -783.716 Base-Backbone interact. energy: -0.111 local terms energy: -776.995323 where: bonds (distance) C4'-P energy: -148.397 bonds (distance) P-C4' energy: -125.329 flat angles C4'-P-C4' energy: -156.590 flat angles P-C4'-P energy: -104.354 tors. eta vs tors. theta energy: -242.324 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2480.481107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.481107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.081921 (E_RNA) where: Base-Base interactions energy: -1777.874 where: short stacking energy: -757.530 Base-Backbone interact. energy: -1.662 local terms energy: -703.546690 where: bonds (distance) C4'-P energy: -112.485 bonds (distance) P-C4' energy: -116.637 flat angles C4'-P-C4' energy: -162.209 flat angles P-C4'-P energy: -100.697 tors. eta vs tors. theta energy: -211.519 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2413.917009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.917009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.518512 (E_RNA) where: Base-Base interactions energy: -1673.244 where: short stacking energy: -713.082 Base-Backbone interact. energy: 1.450 local terms energy: -746.725230 where: bonds (distance) C4'-P energy: -132.639 bonds (distance) P-C4' energy: -140.318 flat angles C4'-P-C4' energy: -159.104 flat angles P-C4'-P energy: -94.417 tors. eta vs tors. theta energy: -220.247 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2293.974846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.974846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.856099 (E_RNA) where: Base-Base interactions energy: -1616.908 where: short stacking energy: -660.246 Base-Backbone interact. energy: -1.647 local terms energy: -679.301480 where: bonds (distance) C4'-P energy: -117.524 bonds (distance) P-C4' energy: -119.543 flat angles C4'-P-C4' energy: -146.326 flat angles P-C4'-P energy: -102.639 tors. eta vs tors. theta energy: -193.269 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2178.979113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.979113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.283470 (E_RNA) where: Base-Base interactions energy: -1538.527 where: short stacking energy: -641.792 Base-Backbone interact. energy: -2.062 local terms energy: -646.694146 where: bonds (distance) C4'-P energy: -126.051 bonds (distance) P-C4' energy: -106.322 flat angles C4'-P-C4' energy: -145.867 flat angles P-C4'-P energy: -82.551 tors. eta vs tors. theta energy: -185.904 Dist. restrs. and SS energy: 8.304 (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: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -2086.501111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.501111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.190357 (E_RNA) where: Base-Base interactions energy: -1443.347 where: short stacking energy: -614.833 Base-Backbone interact. energy: -0.294 local terms energy: -655.549880 where: bonds (distance) C4'-P energy: -119.150 bonds (distance) P-C4' energy: -133.388 flat angles C4'-P-C4' energy: -128.619 flat angles P-C4'-P energy: -84.720 tors. eta vs tors. theta energy: -189.672 Dist. restrs. and SS energy: 12.689 (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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2862.489641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.489641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.850179 (E_RNA) where: Base-Base interactions energy: -2008.581 where: short stacking energy: -870.286 Base-Backbone interact. energy: -2.186 local terms energy: -858.084043 where: bonds (distance) C4'-P energy: -146.885 bonds (distance) P-C4' energy: -151.086 flat angles C4'-P-C4' energy: -171.902 flat angles P-C4'-P energy: -122.804 tors. eta vs tors. theta energy: -265.406 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: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2788.868284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.868284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.403403 (E_RNA) where: Base-Base interactions energy: -1968.920 where: short stacking energy: -823.856 Base-Backbone interact. energy: 0.353 local terms energy: -822.836943 where: bonds (distance) C4'-P energy: -152.551 bonds (distance) P-C4' energy: -150.196 flat angles C4'-P-C4' energy: -165.660 flat angles P-C4'-P energy: -113.997 tors. eta vs tors. theta energy: -240.433 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2771.424226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.424226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.275770 (E_RNA) where: Base-Base interactions energy: -1953.518 where: short stacking energy: -798.863 Base-Backbone interact. energy: -4.529 local terms energy: -819.228646 where: bonds (distance) C4'-P energy: -140.527 bonds (distance) P-C4' energy: -147.990 flat angles C4'-P-C4' energy: -168.880 flat angles P-C4'-P energy: -124.996 tors. eta vs tors. theta energy: -236.836 Dist. restrs. and SS energy: 5.852 (S_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: 354 Temperature: 1.050000 Total energy: -2674.414557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.414557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.527097 (E_RNA) where: Base-Base interactions energy: -1895.388 where: short stacking energy: -818.300 Base-Backbone interact. energy: -0.691 local terms energy: -785.448688 where: bonds (distance) C4'-P energy: -121.838 bonds (distance) P-C4' energy: -126.025 flat angles C4'-P-C4' energy: -172.756 flat angles P-C4'-P energy: -113.247 tors. eta vs tors. theta energy: -251.582 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2601.336957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.336957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.996657 (E_RNA) where: Base-Base interactions energy: -1816.261 where: short stacking energy: -790.411 Base-Backbone interact. energy: -1.638 local terms energy: -790.098053 where: bonds (distance) C4'-P energy: -142.489 bonds (distance) P-C4' energy: -136.821 flat angles C4'-P-C4' energy: -160.980 flat angles P-C4'-P energy: -104.794 tors. eta vs tors. theta energy: -245.014 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2505.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.059236 (E_RNA) where: Base-Base interactions energy: -1790.903 where: short stacking energy: -731.493 Base-Backbone interact. energy: -1.833 local terms energy: -716.322878 where: bonds (distance) C4'-P energy: -118.938 bonds (distance) P-C4' energy: -131.314 flat angles C4'-P-C4' energy: -149.092 flat angles P-C4'-P energy: -97.079 tors. eta vs tors. theta energy: -219.899 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2400.464481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.464481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.755384 (E_RNA) where: Base-Base interactions energy: -1733.221 where: short stacking energy: -699.704 Base-Backbone interact. energy: -1.750 local terms energy: -672.784279 where: bonds (distance) C4'-P energy: -103.132 bonds (distance) P-C4' energy: -107.080 flat angles C4'-P-C4' energy: -167.136 flat angles P-C4'-P energy: -85.949 tors. eta vs tors. theta energy: -209.487 Dist. restrs. and SS energy: 7.291 (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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2340.652195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.652195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.219009 (E_RNA) where: Base-Base interactions energy: -1634.181 where: short stacking energy: -668.391 Base-Backbone interact. energy: -1.468 local terms energy: -706.570784 where: bonds (distance) C4'-P energy: -117.528 bonds (distance) P-C4' energy: -125.973 flat angles C4'-P-C4' energy: -157.245 flat angles P-C4'-P energy: -94.834 tors. eta vs tors. theta energy: -210.991 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2202.504553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.504553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.674911 (E_RNA) where: Base-Base interactions energy: -1571.298 where: short stacking energy: -663.417 Base-Backbone interact. energy: 2.280 local terms energy: -637.656887 where: bonds (distance) C4'-P energy: -111.493 bonds (distance) P-C4' energy: -92.816 flat angles C4'-P-C4' energy: -140.015 flat angles P-C4'-P energy: -89.206 tors. eta vs tors. theta energy: -204.127 Dist. restrs. and SS energy: 4.170 (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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -2127.374799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.374799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.408333 (E_RNA) where: Base-Base interactions energy: -1518.582 where: short stacking energy: -638.565 Base-Backbone interact. energy: 0.826 local terms energy: -617.652295 where: bonds (distance) C4'-P energy: -95.131 bonds (distance) P-C4' energy: -122.999 flat angles C4'-P-C4' energy: -137.294 flat angles P-C4'-P energy: -76.777 tors. eta vs tors. theta energy: -185.452 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2837.487404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.487404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.229156 (E_RNA) where: Base-Base interactions energy: -1985.294 where: short stacking energy: -840.691 Base-Backbone interact. energy: -3.415 local terms energy: -855.520285 where: bonds (distance) C4'-P energy: -126.748 bonds (distance) P-C4' energy: -163.793 flat angles C4'-P-C4' energy: -179.942 flat angles P-C4'-P energy: -124.887 tors. eta vs tors. theta energy: -260.150 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2826.592806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.592806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.952093 (E_RNA) where: Base-Base interactions energy: -2019.018 where: short stacking energy: -856.870 Base-Backbone interact. energy: -1.616 local terms energy: -809.317653 where: bonds (distance) C4'-P energy: -133.225 bonds (distance) P-C4' energy: -146.802 flat angles C4'-P-C4' energy: -172.915 flat angles P-C4'-P energy: -108.068 tors. eta vs tors. theta energy: -248.307 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2772.121686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.121686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.361461 (E_RNA) where: Base-Base interactions energy: -1964.118 where: short stacking energy: -832.319 Base-Backbone interact. energy: -1.363 local terms energy: -809.880729 where: bonds (distance) C4'-P energy: -127.078 bonds (distance) P-C4' energy: -138.178 flat angles C4'-P-C4' energy: -165.710 flat angles P-C4'-P energy: -118.656 tors. eta vs tors. theta energy: -260.259 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2714.075850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.075850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.874004 (E_RNA) where: Base-Base interactions energy: -1907.567 where: short stacking energy: -819.158 Base-Backbone interact. energy: -0.267 local terms energy: -814.040108 where: bonds (distance) C4'-P energy: -127.623 bonds (distance) P-C4' energy: -145.466 flat angles C4'-P-C4' energy: -170.412 flat angles P-C4'-P energy: -115.486 tors. eta vs tors. theta energy: -255.053 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2596.763539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.763539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.620749 (E_RNA) where: Base-Base interactions energy: -1832.862 where: short stacking energy: -779.378 Base-Backbone interact. energy: -1.977 local terms energy: -766.782334 where: bonds (distance) C4'-P energy: -125.062 bonds (distance) P-C4' energy: -128.377 flat angles C4'-P-C4' energy: -168.718 flat angles P-C4'-P energy: -102.111 tors. eta vs tors. theta energy: -242.513 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2533.735473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.735473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.375135 (E_RNA) where: Base-Base interactions energy: -1816.395 where: short stacking energy: -730.527 Base-Backbone interact. energy: -1.902 local terms energy: -717.077639 where: bonds (distance) C4'-P energy: -130.264 bonds (distance) P-C4' energy: -120.036 flat angles C4'-P-C4' energy: -155.455 flat angles P-C4'-P energy: -92.137 tors. eta vs tors. theta energy: -219.187 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2446.622039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.622039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.517421 (E_RNA) where: Base-Base interactions energy: -1775.296 where: short stacking energy: -737.914 Base-Backbone interact. energy: -3.506 local terms energy: -674.716240 where: bonds (distance) C4'-P energy: -107.198 bonds (distance) P-C4' energy: -100.381 flat angles C4'-P-C4' energy: -158.904 flat angles P-C4'-P energy: -92.831 tors. eta vs tors. theta energy: -215.402 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2345.751190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.751190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.187253 (E_RNA) where: Base-Base interactions energy: -1655.027 where: short stacking energy: -693.184 Base-Backbone interact. energy: -0.396 local terms energy: -693.764669 where: bonds (distance) C4'-P energy: -122.254 bonds (distance) P-C4' energy: -132.035 flat angles C4'-P-C4' energy: -136.797 flat angles P-C4'-P energy: -97.674 tors. eta vs tors. theta energy: -205.005 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2207.411846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.411846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.629032 (E_RNA) where: Base-Base interactions energy: -1569.398 where: short stacking energy: -626.859 Base-Backbone interact. energy: -0.549 local terms energy: -640.682494 where: bonds (distance) C4'-P energy: -102.226 bonds (distance) P-C4' energy: -127.069 flat angles C4'-P-C4' energy: -134.153 flat angles P-C4'-P energy: -99.177 tors. eta vs tors. theta energy: -178.057 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -2102.991661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.991661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.558744 (E_RNA) where: Base-Base interactions energy: -1495.402 where: short stacking energy: -626.178 Base-Backbone interact. energy: 4.747 local terms energy: -616.904129 where: bonds (distance) C4'-P energy: -91.000 bonds (distance) P-C4' energy: -110.189 flat angles C4'-P-C4' energy: -143.489 flat angles P-C4'-P energy: -85.583 tors. eta vs tors. theta energy: -186.644 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2879.130080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.130080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.004871 (E_RNA) where: Base-Base interactions energy: -2036.729 where: short stacking energy: -855.573 Base-Backbone interact. energy: -2.092 local terms energy: -844.183922 where: bonds (distance) C4'-P energy: -146.859 bonds (distance) P-C4' energy: -158.516 flat angles C4'-P-C4' energy: -173.573 flat angles P-C4'-P energy: -112.808 tors. eta vs tors. theta energy: -252.428 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: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2862.127868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.127868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.962491 (E_RNA) where: Base-Base interactions energy: -2035.200 where: short stacking energy: -874.271 Base-Backbone interact. energy: 0.464 local terms energy: -833.226677 where: bonds (distance) C4'-P energy: -146.792 bonds (distance) P-C4' energy: -131.328 flat angles C4'-P-C4' energy: -173.325 flat angles P-C4'-P energy: -114.659 tors. eta vs tors. theta energy: -267.122 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2758.485920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.485920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.593564 (E_RNA) where: Base-Base interactions energy: -1949.306 where: short stacking energy: -849.973 Base-Backbone interact. energy: 1.198 local terms energy: -815.485811 where: bonds (distance) C4'-P energy: -135.577 bonds (distance) P-C4' energy: -152.397 flat angles C4'-P-C4' energy: -166.269 flat angles P-C4'-P energy: -113.859 tors. eta vs tors. theta energy: -247.382 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2712.936200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.936200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.929171 (E_RNA) where: Base-Base interactions energy: -1934.335 where: short stacking energy: -836.456 Base-Backbone interact. energy: 0.220 local terms energy: -781.813880 where: bonds (distance) C4'-P energy: -141.801 bonds (distance) P-C4' energy: -131.705 flat angles C4'-P-C4' energy: -150.701 flat angles P-C4'-P energy: -105.817 tors. eta vs tors. theta energy: -251.791 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: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2557.543552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.543552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.332390 (E_RNA) where: Base-Base interactions energy: -1807.108 where: short stacking energy: -754.593 Base-Backbone interact. energy: 0.802 local terms energy: -755.026591 where: bonds (distance) C4'-P energy: -118.904 bonds (distance) P-C4' energy: -140.905 flat angles C4'-P-C4' energy: -160.111 flat angles P-C4'-P energy: -101.152 tors. eta vs tors. theta energy: -233.954 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2542.964032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.964032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.991499 (E_RNA) where: Base-Base interactions energy: -1791.718 where: short stacking energy: -766.080 Base-Backbone interact. energy: -2.903 local terms energy: -753.370146 where: bonds (distance) C4'-P energy: -121.106 bonds (distance) P-C4' energy: -136.801 flat angles C4'-P-C4' energy: -170.645 flat angles P-C4'-P energy: -82.401 tors. eta vs tors. theta energy: -242.418 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2415.014477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.014477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.729906 (E_RNA) where: Base-Base interactions energy: -1699.056 where: short stacking energy: -733.657 Base-Backbone interact. energy: -1.752 local terms energy: -716.922448 where: bonds (distance) C4'-P energy: -112.840 bonds (distance) P-C4' energy: -125.167 flat angles C4'-P-C4' energy: -154.157 flat angles P-C4'-P energy: -102.783 tors. eta vs tors. theta energy: -221.976 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2354.074802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.074802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.329906 (E_RNA) where: Base-Base interactions energy: -1687.782 where: short stacking energy: -689.207 Base-Backbone interact. energy: -2.609 local terms energy: -675.938118 where: bonds (distance) C4'-P energy: -94.792 bonds (distance) P-C4' energy: -131.876 flat angles C4'-P-C4' energy: -143.642 flat angles P-C4'-P energy: -93.269 tors. eta vs tors. theta energy: -212.358 Dist. restrs. and SS energy: 12.255 (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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2155.495941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.495941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.300050 (E_RNA) where: Base-Base interactions energy: -1509.439 where: short stacking energy: -634.693 Base-Backbone interact. energy: -0.887 local terms energy: -653.973488 where: bonds (distance) C4'-P energy: -144.341 bonds (distance) P-C4' energy: -122.026 flat angles C4'-P-C4' energy: -119.447 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -185.198 Dist. restrs. and SS energy: 8.804 (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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -2113.216554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.216554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.465732 (E_RNA) where: Base-Base interactions energy: -1524.240 where: short stacking energy: -622.863 Base-Backbone interact. energy: -5.507 local terms energy: -591.718174 where: bonds (distance) C4'-P energy: -106.980 bonds (distance) P-C4' energy: -108.306 flat angles C4'-P-C4' energy: -125.715 flat angles P-C4'-P energy: -72.253 tors. eta vs tors. theta energy: -178.464 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2874.458896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.458896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.336556 (E_RNA) where: Base-Base interactions energy: -2035.770 where: short stacking energy: -886.265 Base-Backbone interact. energy: -5.449 local terms energy: -837.117157 where: bonds (distance) C4'-P energy: -146.753 bonds (distance) P-C4' energy: -152.715 flat angles C4'-P-C4' energy: -163.522 flat angles P-C4'-P energy: -112.428 tors. eta vs tors. theta energy: -261.699 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2830.163070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.163070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.208569 (E_RNA) where: Base-Base interactions energy: -2018.751 where: short stacking energy: -878.786 Base-Backbone interact. energy: -0.592 local terms energy: -816.865679 where: bonds (distance) C4'-P energy: -125.741 bonds (distance) P-C4' energy: -136.747 flat angles C4'-P-C4' energy: -173.872 flat angles P-C4'-P energy: -114.306 tors. eta vs tors. theta energy: -266.200 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2731.685911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.685911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.174172 (E_RNA) where: Base-Base interactions energy: -1921.909 where: short stacking energy: -830.244 Base-Backbone interact. energy: -0.758 local terms energy: -813.506285 where: bonds (distance) C4'-P energy: -149.993 bonds (distance) P-C4' energy: -136.278 flat angles C4'-P-C4' energy: -165.164 flat angles P-C4'-P energy: -106.862 tors. eta vs tors. theta energy: -255.209 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2674.416563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.416563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.353697 (E_RNA) where: Base-Base interactions energy: -1876.594 where: short stacking energy: -815.166 Base-Backbone interact. energy: -2.150 local terms energy: -800.610048 where: bonds (distance) C4'-P energy: -140.463 bonds (distance) P-C4' energy: -127.400 flat angles C4'-P-C4' energy: -164.857 flat angles P-C4'-P energy: -113.833 tors. eta vs tors. theta energy: -254.057 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2542.733682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.733682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.629005 (E_RNA) where: Base-Base interactions energy: -1785.587 where: short stacking energy: -751.916 Base-Backbone interact. energy: -0.060 local terms energy: -759.981853 where: bonds (distance) C4'-P energy: -130.505 bonds (distance) P-C4' energy: -148.937 flat angles C4'-P-C4' energy: -148.967 flat angles P-C4'-P energy: -94.724 tors. eta vs tors. theta energy: -236.850 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2517.780778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.780778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.538131 (E_RNA) where: Base-Base interactions energy: -1769.291 where: short stacking energy: -759.923 Base-Backbone interact. energy: -0.354 local terms energy: -752.893356 where: bonds (distance) C4'-P energy: -124.012 bonds (distance) P-C4' energy: -143.309 flat angles C4'-P-C4' energy: -147.693 flat angles P-C4'-P energy: -98.252 tors. eta vs tors. theta energy: -239.627 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2414.894972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.894972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.827137 (E_RNA) where: Base-Base interactions energy: -1698.324 where: short stacking energy: -707.493 Base-Backbone interact. energy: 1.910 local terms energy: -722.413346 where: bonds (distance) C4'-P energy: -129.528 bonds (distance) P-C4' energy: -126.476 flat angles C4'-P-C4' energy: -151.386 flat angles P-C4'-P energy: -92.609 tors. eta vs tors. theta energy: -222.415 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2289.548870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.548870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.121624 (E_RNA) where: Base-Base interactions energy: -1651.159 where: short stacking energy: -663.388 Base-Backbone interact. energy: -2.089 local terms energy: -643.874141 where: bonds (distance) C4'-P energy: -100.765 bonds (distance) P-C4' energy: -114.901 flat angles C4'-P-C4' energy: -148.477 flat angles P-C4'-P energy: -75.012 tors. eta vs tors. theta energy: -204.718 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2143.983516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.983516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.315616 (E_RNA) where: Base-Base interactions energy: -1535.364 where: short stacking energy: -600.693 Base-Backbone interact. energy: -1.413 local terms energy: -612.538774 where: bonds (distance) C4'-P energy: -93.980 bonds (distance) P-C4' energy: -117.937 flat angles C4'-P-C4' energy: -135.492 flat angles P-C4'-P energy: -87.612 tors. eta vs tors. theta energy: -177.518 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -2064.784808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.784808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.722449 (E_RNA) where: Base-Base interactions energy: -1459.012 where: short stacking energy: -610.990 Base-Backbone interact. energy: -0.304 local terms energy: -612.405955 where: bonds (distance) C4'-P energy: -110.331 bonds (distance) P-C4' energy: -112.621 flat angles C4'-P-C4' energy: -146.516 flat angles P-C4'-P energy: -74.242 tors. eta vs tors. theta energy: -168.696 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2858.628344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.628344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.454242 (E_RNA) where: Base-Base interactions energy: -2017.495 where: short stacking energy: -869.988 Base-Backbone interact. energy: -3.878 local terms energy: -841.081083 where: bonds (distance) C4'-P energy: -137.377 bonds (distance) P-C4' energy: -148.949 flat angles C4'-P-C4' energy: -167.837 flat angles P-C4'-P energy: -118.919 tors. eta vs tors. theta energy: -268.000 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2821.840478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.840478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.505423 (E_RNA) where: Base-Base interactions energy: -1988.654 where: short stacking energy: -854.275 Base-Backbone interact. energy: -3.315 local terms energy: -838.535769 where: bonds (distance) C4'-P energy: -140.527 bonds (distance) P-C4' energy: -137.341 flat angles C4'-P-C4' energy: -174.989 flat angles P-C4'-P energy: -124.857 tors. eta vs tors. theta energy: -260.823 Dist. restrs. and SS energy: 8.665 (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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2732.613282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.613282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.417529 (E_RNA) where: Base-Base interactions energy: -1943.526 where: short stacking energy: -831.504 Base-Backbone interact. energy: -2.954 local terms energy: -789.937484 where: bonds (distance) C4'-P energy: -141.252 bonds (distance) P-C4' energy: -137.369 flat angles C4'-P-C4' energy: -160.815 flat angles P-C4'-P energy: -99.366 tors. eta vs tors. theta energy: -251.135 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2684.473739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.473739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.595349 (E_RNA) where: Base-Base interactions energy: -1896.205 where: short stacking energy: -818.223 Base-Backbone interact. energy: -1.267 local terms energy: -792.124055 where: bonds (distance) C4'-P energy: -146.469 bonds (distance) P-C4' energy: -134.586 flat angles C4'-P-C4' energy: -165.785 flat angles P-C4'-P energy: -105.291 tors. eta vs tors. theta energy: -239.993 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2541.254574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.254574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.774940 (E_RNA) where: Base-Base interactions energy: -1801.201 where: short stacking energy: -755.377 Base-Backbone interact. energy: -1.812 local terms energy: -741.761894 where: bonds (distance) C4'-P energy: -134.135 bonds (distance) P-C4' energy: -126.392 flat angles C4'-P-C4' energy: -155.917 flat angles P-C4'-P energy: -99.612 tors. eta vs tors. theta energy: -225.706 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2489.732117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.732117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.656183 (E_RNA) where: Base-Base interactions energy: -1771.537 where: short stacking energy: -755.377 Base-Backbone interact. energy: -2.231 local terms energy: -717.888443 where: bonds (distance) C4'-P energy: -112.566 bonds (distance) P-C4' energy: -133.110 flat angles C4'-P-C4' energy: -150.956 flat angles P-C4'-P energy: -97.588 tors. eta vs tors. theta energy: -223.668 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2369.705214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.705214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.522211 (E_RNA) where: Base-Base interactions energy: -1710.296 where: short stacking energy: -712.526 Base-Backbone interact. energy: -2.030 local terms energy: -661.196321 where: bonds (distance) C4'-P energy: -103.885 bonds (distance) P-C4' energy: -102.307 flat angles C4'-P-C4' energy: -154.050 flat angles P-C4'-P energy: -93.966 tors. eta vs tors. theta energy: -206.988 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2295.324504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.324504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.524883 (E_RNA) where: Base-Base interactions energy: -1613.664 where: short stacking energy: -668.887 Base-Backbone interact. energy: -2.531 local terms energy: -684.329528 where: bonds (distance) C4'-P energy: -120.415 bonds (distance) P-C4' energy: -131.460 flat angles C4'-P-C4' energy: -135.087 flat angles P-C4'-P energy: -87.973 tors. eta vs tors. theta energy: -209.394 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: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2149.088513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.088513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.911931 (E_RNA) where: Base-Base interactions energy: -1539.733 where: short stacking energy: -637.390 Base-Backbone interact. energy: -1.498 local terms energy: -615.680402 where: bonds (distance) C4'-P energy: -96.274 bonds (distance) P-C4' energy: -118.822 flat angles C4'-P-C4' energy: -125.327 flat angles P-C4'-P energy: -94.393 tors. eta vs tors. theta energy: -180.865 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -2098.415994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.415994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.845667 (E_RNA) where: Base-Base interactions energy: -1491.062 where: short stacking energy: -625.668 Base-Backbone interact. energy: 1.287 local terms energy: -622.070397 where: bonds (distance) C4'-P energy: -109.206 bonds (distance) P-C4' energy: -113.604 flat angles C4'-P-C4' energy: -127.507 flat angles P-C4'-P energy: -98.643 tors. eta vs tors. theta energy: -173.111 Dist. restrs. and SS energy: 13.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2847.012174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.012174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.486284 (E_RNA) where: Base-Base interactions energy: -1997.516 where: short stacking energy: -835.293 Base-Backbone interact. energy: 1.625 local terms energy: -854.594866 where: bonds (distance) C4'-P energy: -148.447 bonds (distance) P-C4' energy: -154.664 flat angles C4'-P-C4' energy: -179.124 flat angles P-C4'-P energy: -117.926 tors. eta vs tors. theta energy: -254.433 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2816.909700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.909700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.648422 (E_RNA) where: Base-Base interactions energy: -1980.717 where: short stacking energy: -857.690 Base-Backbone interact. energy: 1.401 local terms energy: -845.332006 where: bonds (distance) C4'-P energy: -151.912 bonds (distance) P-C4' energy: -147.681 flat angles C4'-P-C4' energy: -169.157 flat angles P-C4'-P energy: -113.238 tors. eta vs tors. theta energy: -263.345 Dist. restrs. and SS energy: 7.739 (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: 359 Temperature: 1.000000 Total energy: -2730.287158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.287158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.733699 (E_RNA) where: Base-Base interactions energy: -1954.150 where: short stacking energy: -819.279 Base-Backbone interact. energy: -1.442 local terms energy: -780.141596 where: bonds (distance) C4'-P energy: -131.006 bonds (distance) P-C4' energy: -123.149 flat angles C4'-P-C4' energy: -168.149 flat angles P-C4'-P energy: -108.135 tors. eta vs tors. theta energy: -249.703 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2661.042038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.042038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.145783 (E_RNA) where: Base-Base interactions energy: -1890.208 where: short stacking energy: -799.064 Base-Backbone interact. energy: -1.387 local terms energy: -775.549972 where: bonds (distance) C4'-P energy: -124.032 bonds (distance) P-C4' energy: -135.661 flat angles C4'-P-C4' energy: -157.513 flat angles P-C4'-P energy: -105.339 tors. eta vs tors. theta energy: -253.005 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: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2545.731976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.731976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.879762 (E_RNA) where: Base-Base interactions energy: -1787.601 where: short stacking energy: -765.040 Base-Backbone interact. energy: -1.490 local terms energy: -761.789158 where: bonds (distance) C4'-P energy: -132.105 bonds (distance) P-C4' energy: -136.748 flat angles C4'-P-C4' energy: -155.652 flat angles P-C4'-P energy: -101.396 tors. eta vs tors. theta energy: -235.888 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2537.448352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.692108 (E_RNA) where: Base-Base interactions energy: -1782.706 where: short stacking energy: -768.076 Base-Backbone interact. energy: -0.423 local terms energy: -757.563605 where: bonds (distance) C4'-P energy: -109.028 bonds (distance) P-C4' energy: -144.531 flat angles C4'-P-C4' energy: -162.695 flat angles P-C4'-P energy: -103.752 tors. eta vs tors. theta energy: -237.557 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2389.168053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.168053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.231008 (E_RNA) where: Base-Base interactions energy: -1686.861 where: short stacking energy: -724.417 Base-Backbone interact. energy: -1.744 local terms energy: -703.625883 where: bonds (distance) C4'-P energy: -118.288 bonds (distance) P-C4' energy: -123.508 flat angles C4'-P-C4' energy: -148.131 flat angles P-C4'-P energy: -93.938 tors. eta vs tors. theta energy: -219.761 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2366.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.714355 (E_RNA) where: Base-Base interactions energy: -1692.041 where: short stacking energy: -697.459 Base-Backbone interact. energy: -3.625 local terms energy: -678.047885 where: bonds (distance) C4'-P energy: -101.318 bonds (distance) P-C4' energy: -119.121 flat angles C4'-P-C4' energy: -152.747 flat angles P-C4'-P energy: -93.466 tors. eta vs tors. theta energy: -211.395 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2121.751537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.701483 (E_RNA) where: Base-Base interactions energy: -1503.020 where: short stacking energy: -632.421 Base-Backbone interact. energy: -0.010 local terms energy: -623.671268 where: bonds (distance) C4'-P energy: -122.518 bonds (distance) P-C4' energy: -107.203 flat angles C4'-P-C4' energy: -127.989 flat angles P-C4'-P energy: -74.239 tors. eta vs tors. theta energy: -191.722 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -2098.685292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.685292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.421774 (E_RNA) where: Base-Base interactions energy: -1530.903 where: short stacking energy: -654.483 Base-Backbone interact. energy: -0.796 local terms energy: -578.722720 where: bonds (distance) C4'-P energy: -102.393 bonds (distance) P-C4' energy: -96.877 flat angles C4'-P-C4' energy: -122.786 flat angles P-C4'-P energy: -71.833 tors. eta vs tors. theta energy: -184.834 Dist. restrs. and SS energy: 11.736 (S_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: 360 Temperature: 0.900000 Total energy: -2870.290939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.290939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.731829 (E_RNA) where: Base-Base interactions energy: -2048.107 where: short stacking energy: -881.295 Base-Backbone interact. energy: -2.513 local terms energy: -825.111886 where: bonds (distance) C4'-P energy: -144.534 bonds (distance) P-C4' energy: -146.118 flat angles C4'-P-C4' energy: -172.468 flat angles P-C4'-P energy: -105.317 tors. eta vs tors. theta energy: -256.674 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2802.378810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.378810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.045285 (E_RNA) where: Base-Base interactions energy: -1977.513 where: short stacking energy: -832.274 Base-Backbone interact. energy: -6.778 local terms energy: -820.754296 where: bonds (distance) C4'-P energy: -151.647 bonds (distance) P-C4' energy: -141.591 flat angles C4'-P-C4' energy: -173.062 flat angles P-C4'-P energy: -113.893 tors. eta vs tors. theta energy: -240.563 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2758.095553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.095553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.092692 (E_RNA) where: Base-Base interactions energy: -1936.772 where: short stacking energy: -831.918 Base-Backbone interact. energy: -5.654 local terms energy: -821.666458 where: bonds (distance) C4'-P energy: -138.414 bonds (distance) P-C4' energy: -148.184 flat angles C4'-P-C4' energy: -161.066 flat angles P-C4'-P energy: -115.287 tors. eta vs tors. theta energy: -258.715 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2691.630770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.630770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.557614 (E_RNA) where: Base-Base interactions energy: -1882.373 where: short stacking energy: -826.199 Base-Backbone interact. energy: 0.121 local terms energy: -813.305533 where: bonds (distance) C4'-P energy: -150.683 bonds (distance) P-C4' energy: -140.873 flat angles C4'-P-C4' energy: -161.922 flat angles P-C4'-P energy: -105.812 tors. eta vs tors. theta energy: -254.015 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2596.097620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.097620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.629710 (E_RNA) where: Base-Base interactions energy: -1824.698 where: short stacking energy: -792.217 Base-Backbone interact. energy: -2.220 local terms energy: -772.711467 where: bonds (distance) C4'-P energy: -133.790 bonds (distance) P-C4' energy: -138.776 flat angles C4'-P-C4' energy: -158.754 flat angles P-C4'-P energy: -94.911 tors. eta vs tors. theta energy: -246.480 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2501.168517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.168517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.298790 (E_RNA) where: Base-Base interactions energy: -1790.232 where: short stacking energy: -731.308 Base-Backbone interact. energy: 2.029 local terms energy: -719.096288 where: bonds (distance) C4'-P energy: -118.824 bonds (distance) P-C4' energy: -122.136 flat angles C4'-P-C4' energy: -151.933 flat angles P-C4'-P energy: -102.380 tors. eta vs tors. theta energy: -223.824 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2322.653372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.653372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.585078 (E_RNA) where: Base-Base interactions energy: -1637.252 where: short stacking energy: -707.441 Base-Backbone interact. energy: 0.203 local terms energy: -690.536043 where: bonds (distance) C4'-P energy: -111.092 bonds (distance) P-C4' energy: -142.811 flat angles C4'-P-C4' energy: -146.107 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -204.431 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2314.817976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.817976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.160035 (E_RNA) where: Base-Base interactions energy: -1674.801 where: short stacking energy: -684.983 Base-Backbone interact. energy: -3.065 local terms energy: -647.294155 where: bonds (distance) C4'-P energy: -102.490 bonds (distance) P-C4' energy: -148.066 flat angles C4'-P-C4' energy: -135.275 flat angles P-C4'-P energy: -70.256 tors. eta vs tors. theta energy: -191.207 Dist. restrs. and SS energy: 10.342 (S_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: 360 Temperature: 1.300000 Total energy: -2152.981123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.981123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.603928 (E_RNA) where: Base-Base interactions energy: -1533.674 where: short stacking energy: -622.986 Base-Backbone interact. energy: -3.697 local terms energy: -623.233042 where: bonds (distance) C4'-P energy: -112.889 bonds (distance) P-C4' energy: -108.764 flat angles C4'-P-C4' energy: -136.394 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -187.343 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -2125.867947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.867947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.840877 (E_RNA) where: Base-Base interactions energy: -1560.966 where: short stacking energy: -634.478 Base-Backbone interact. energy: -0.108 local terms energy: -570.766654 where: bonds (distance) C4'-P energy: -87.999 bonds (distance) P-C4' energy: -103.112 flat angles C4'-P-C4' energy: -134.412 flat angles P-C4'-P energy: -63.584 tors. eta vs tors. theta energy: -181.660 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2884.549242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.549242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.825768 (E_RNA) where: Base-Base interactions energy: -2035.078 where: short stacking energy: -894.110 Base-Backbone interact. energy: 0.485 local terms energy: -856.233158 where: bonds (distance) C4'-P energy: -138.868 bonds (distance) P-C4' energy: -145.761 flat angles C4'-P-C4' energy: -183.375 flat angles P-C4'-P energy: -120.526 tors. eta vs tors. theta energy: -267.703 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2828.529278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.529278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.738071 (E_RNA) where: Base-Base interactions energy: -1994.659 where: short stacking energy: -841.288 Base-Backbone interact. energy: -5.620 local terms energy: -831.458369 where: bonds (distance) C4'-P energy: -147.652 bonds (distance) P-C4' energy: -134.758 flat angles C4'-P-C4' energy: -178.027 flat angles P-C4'-P energy: -118.762 tors. eta vs tors. theta energy: -252.260 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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2740.402369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.402369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.391493 (E_RNA) where: Base-Base interactions energy: -1932.368 where: short stacking energy: -850.889 Base-Backbone interact. energy: 2.458 local terms energy: -815.482315 where: bonds (distance) C4'-P energy: -126.250 bonds (distance) P-C4' energy: -161.746 flat angles C4'-P-C4' energy: -156.272 flat angles P-C4'-P energy: -109.911 tors. eta vs tors. theta energy: -261.304 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2630.414656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.414656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.730929 (E_RNA) where: Base-Base interactions energy: -1843.665 where: short stacking energy: -815.041 Base-Backbone interact. energy: -0.502 local terms energy: -789.563927 where: bonds (distance) C4'-P energy: -128.454 bonds (distance) P-C4' energy: -137.258 flat angles C4'-P-C4' energy: -167.585 flat angles P-C4'-P energy: -110.503 tors. eta vs tors. theta energy: -245.764 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2676.932873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.932873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.021950 (E_RNA) where: Base-Base interactions energy: -1875.626 where: short stacking energy: -809.006 Base-Backbone interact. energy: 1.544 local terms energy: -807.939524 where: bonds (distance) C4'-P energy: -135.771 bonds (distance) P-C4' energy: -151.331 flat angles C4'-P-C4' energy: -161.105 flat angles P-C4'-P energy: -112.040 tors. eta vs tors. theta energy: -247.693 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2486.682312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.682312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.065267 (E_RNA) where: Base-Base interactions energy: -1757.684 where: short stacking energy: -747.476 Base-Backbone interact. energy: -2.442 local terms energy: -730.939971 where: bonds (distance) C4'-P energy: -144.048 bonds (distance) P-C4' energy: -134.717 flat angles C4'-P-C4' energy: -148.340 flat angles P-C4'-P energy: -85.029 tors. eta vs tors. theta energy: -218.806 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2364.304979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.304979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.224775 (E_RNA) where: Base-Base interactions energy: -1680.298 where: short stacking energy: -702.886 Base-Backbone interact. energy: 1.331 local terms energy: -687.257546 where: bonds (distance) C4'-P energy: -120.271 bonds (distance) P-C4' energy: -127.251 flat angles C4'-P-C4' energy: -149.897 flat angles P-C4'-P energy: -91.584 tors. eta vs tors. theta energy: -198.254 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2365.501479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.501479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.352886 (E_RNA) where: Base-Base interactions energy: -1706.419 where: short stacking energy: -710.168 Base-Backbone interact. energy: 0.393 local terms energy: -666.327637 where: bonds (distance) C4'-P energy: -93.053 bonds (distance) P-C4' energy: -138.358 flat angles C4'-P-C4' energy: -143.838 flat angles P-C4'-P energy: -87.662 tors. eta vs tors. theta energy: -203.417 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -2186.577168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.577168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.260231 (E_RNA) where: Base-Base interactions energy: -1571.994 where: short stacking energy: -665.044 Base-Backbone interact. energy: -0.095 local terms energy: -623.171561 where: bonds (distance) C4'-P energy: -108.320 bonds (distance) P-C4' energy: -102.029 flat angles C4'-P-C4' energy: -135.001 flat angles P-C4'-P energy: -89.599 tors. eta vs tors. theta energy: -188.222 Dist. restrs. and SS energy: 8.683 (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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -2122.245714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.245714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.342397 (E_RNA) where: Base-Base interactions energy: -1531.933 where: short stacking energy: -640.797 Base-Backbone interact. energy: -1.834 local terms energy: -602.575590 where: bonds (distance) C4'-P energy: -112.411 bonds (distance) P-C4' energy: -113.936 flat angles C4'-P-C4' energy: -134.060 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -183.499 Dist. restrs. and SS energy: 14.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2869.841351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.841351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.473936 (E_RNA) where: Base-Base interactions energy: -2015.356 where: short stacking energy: -873.349 Base-Backbone interact. energy: -4.471 local terms energy: -855.647169 where: bonds (distance) C4'-P energy: -145.249 bonds (distance) P-C4' energy: -153.282 flat angles C4'-P-C4' energy: -170.837 flat angles P-C4'-P energy: -120.643 tors. eta vs tors. theta energy: -265.636 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: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2805.216337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.216337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.543999 (E_RNA) where: Base-Base interactions energy: -1954.323 where: short stacking energy: -845.076 Base-Backbone interact. energy: -4.234 local terms energy: -849.986794 where: bonds (distance) C4'-P energy: -146.847 bonds (distance) P-C4' energy: -158.784 flat angles C4'-P-C4' energy: -174.138 flat angles P-C4'-P energy: -119.312 tors. eta vs tors. theta energy: -250.906 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2714.972521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.972521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.294189 (E_RNA) where: Base-Base interactions energy: -1899.001 where: short stacking energy: -817.198 Base-Backbone interact. energy: -1.519 local terms energy: -820.774419 where: bonds (distance) C4'-P energy: -149.364 bonds (distance) P-C4' energy: -150.104 flat angles C4'-P-C4' energy: -155.437 flat angles P-C4'-P energy: -114.078 tors. eta vs tors. theta energy: -251.792 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2657.932917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.932917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.997907 (E_RNA) where: Base-Base interactions energy: -1909.762 where: short stacking energy: -812.617 Base-Backbone interact. energy: -0.162 local terms energy: -753.073789 where: bonds (distance) C4'-P energy: -104.036 bonds (distance) P-C4' energy: -125.273 flat angles C4'-P-C4' energy: -165.361 flat angles P-C4'-P energy: -110.264 tors. eta vs tors. theta energy: -248.140 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2599.284000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.284000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.523953 (E_RNA) where: Base-Base interactions energy: -1857.674 where: short stacking energy: -778.440 Base-Backbone interact. energy: -1.975 local terms energy: -742.875065 where: bonds (distance) C4'-P energy: -120.772 bonds (distance) P-C4' energy: -141.445 flat angles C4'-P-C4' energy: -147.907 flat angles P-C4'-P energy: -93.709 tors. eta vs tors. theta energy: -239.043 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2465.387203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.387203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.247361 (E_RNA) where: Base-Base interactions energy: -1748.237 where: short stacking energy: -735.285 Base-Backbone interact. energy: -1.928 local terms energy: -717.082797 where: bonds (distance) C4'-P energy: -120.255 bonds (distance) P-C4' energy: -115.088 flat angles C4'-P-C4' energy: -156.159 flat angles P-C4'-P energy: -96.565 tors. eta vs tors. theta energy: -229.016 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2384.197564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.197564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.433070 (E_RNA) where: Base-Base interactions energy: -1673.969 where: short stacking energy: -692.184 Base-Backbone interact. energy: -0.903 local terms energy: -717.560620 where: bonds (distance) C4'-P energy: -126.666 bonds (distance) P-C4' energy: -139.378 flat angles C4'-P-C4' energy: -154.392 flat angles P-C4'-P energy: -93.701 tors. eta vs tors. theta energy: -203.423 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2273.050886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.050886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.397752 (E_RNA) where: Base-Base interactions energy: -1597.246 where: short stacking energy: -663.031 Base-Backbone interact. energy: 2.066 local terms energy: -681.217111 where: bonds (distance) C4'-P energy: -113.869 bonds (distance) P-C4' energy: -116.040 flat angles C4'-P-C4' energy: -157.394 flat angles P-C4'-P energy: -97.311 tors. eta vs tors. theta energy: -196.603 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2132.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.872461 (E_RNA) where: Base-Base interactions energy: -1548.107 where: short stacking energy: -654.331 Base-Backbone interact. energy: 2.580 local terms energy: -593.345377 where: bonds (distance) C4'-P energy: -99.888 bonds (distance) P-C4' energy: -94.250 flat angles C4'-P-C4' energy: -133.426 flat angles P-C4'-P energy: -79.392 tors. eta vs tors. theta energy: -186.389 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -2179.374580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.374580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.418379 (E_RNA) where: Base-Base interactions energy: -1519.225 where: short stacking energy: -618.589 Base-Backbone interact. energy: 1.094 local terms energy: -666.287265 where: bonds (distance) C4'-P energy: -123.646 bonds (distance) P-C4' energy: -117.052 flat angles C4'-P-C4' energy: -139.780 flat angles P-C4'-P energy: -91.261 tors. eta vs tors. theta energy: -194.549 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2845.564566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.564566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.130531 (E_RNA) where: Base-Base interactions energy: -1993.298 where: short stacking energy: -822.917 Base-Backbone interact. energy: -1.172 local terms energy: -854.661481 where: bonds (distance) C4'-P energy: -158.217 bonds (distance) P-C4' energy: -148.470 flat angles C4'-P-C4' energy: -159.147 flat angles P-C4'-P energy: -130.442 tors. eta vs tors. theta energy: -258.386 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2817.636620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.636620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.398910 (E_RNA) where: Base-Base interactions energy: -1998.170 where: short stacking energy: -847.367 Base-Backbone interact. energy: 2.893 local terms energy: -826.121901 where: bonds (distance) C4'-P energy: -146.122 bonds (distance) P-C4' energy: -149.562 flat angles C4'-P-C4' energy: -159.500 flat angles P-C4'-P energy: -111.077 tors. eta vs tors. theta energy: -259.862 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2731.632502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.632502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.441640 (E_RNA) where: Base-Base interactions energy: -1961.752 where: short stacking energy: -836.369 Base-Backbone interact. energy: -3.744 local terms energy: -771.945639 where: bonds (distance) C4'-P energy: -138.326 bonds (distance) P-C4' energy: -134.485 flat angles C4'-P-C4' energy: -155.712 flat angles P-C4'-P energy: -92.318 tors. eta vs tors. theta energy: -251.104 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2668.583844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.583844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.971742 (E_RNA) where: Base-Base interactions energy: -1871.583 where: short stacking energy: -799.403 Base-Backbone interact. energy: -1.170 local terms energy: -799.219280 where: bonds (distance) C4'-P energy: -124.075 bonds (distance) P-C4' energy: -136.288 flat angles C4'-P-C4' energy: -170.359 flat angles P-C4'-P energy: -115.354 tors. eta vs tors. theta energy: -253.144 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2654.546347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.546347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.943770 (E_RNA) where: Base-Base interactions energy: -1893.014 where: short stacking energy: -789.997 Base-Backbone interact. energy: -2.951 local terms energy: -761.978698 where: bonds (distance) C4'-P energy: -138.496 bonds (distance) P-C4' energy: -125.124 flat angles C4'-P-C4' energy: -162.882 flat angles P-C4'-P energy: -103.859 tors. eta vs tors. theta energy: -231.617 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2527.213081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.213081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.555334 (E_RNA) where: Base-Base interactions energy: -1803.373 where: short stacking energy: -758.514 Base-Backbone interact. energy: 0.214 local terms energy: -726.396256 where: bonds (distance) C4'-P energy: -113.184 bonds (distance) P-C4' energy: -130.980 flat angles C4'-P-C4' energy: -148.149 flat angles P-C4'-P energy: -102.088 tors. eta vs tors. theta energy: -231.995 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: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2416.647326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.647326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.882964 (E_RNA) where: Base-Base interactions energy: -1713.216 where: short stacking energy: -694.572 Base-Backbone interact. energy: 1.961 local terms energy: -709.627731 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -133.545 flat angles C4'-P-C4' energy: -151.819 flat angles P-C4'-P energy: -98.686 tors. eta vs tors. theta energy: -208.357 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2269.745846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.745846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.200547 (E_RNA) where: Base-Base interactions energy: -1593.865 where: short stacking energy: -689.082 Base-Backbone interact. energy: -0.511 local terms energy: -680.824179 where: bonds (distance) C4'-P energy: -119.079 bonds (distance) P-C4' energy: -105.299 flat angles C4'-P-C4' energy: -154.785 flat angles P-C4'-P energy: -89.829 tors. eta vs tors. theta energy: -211.833 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2171.912031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.912031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.088129 (E_RNA) where: Base-Base interactions energy: -1521.271 where: short stacking energy: -635.037 Base-Backbone interact. energy: -2.732 local terms energy: -653.085190 where: bonds (distance) C4'-P energy: -116.977 bonds (distance) P-C4' energy: -122.854 flat angles C4'-P-C4' energy: -137.816 flat angles P-C4'-P energy: -85.805 tors. eta vs tors. theta energy: -189.634 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -2170.752642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.752642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.303182 (E_RNA) where: Base-Base interactions energy: -1551.629 where: short stacking energy: -654.275 Base-Backbone interact. energy: 5.471 local terms energy: -631.144636 where: bonds (distance) C4'-P energy: -101.872 bonds (distance) P-C4' energy: -119.636 flat angles C4'-P-C4' energy: -137.004 flat angles P-C4'-P energy: -87.397 tors. eta vs tors. theta energy: -185.237 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2859.118937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.118937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.724352 (E_RNA) where: Base-Base interactions energy: -2038.133 where: short stacking energy: -882.399 Base-Backbone interact. energy: -1.581 local terms energy: -824.009687 where: bonds (distance) C4'-P energy: -136.405 bonds (distance) P-C4' energy: -134.445 flat angles C4'-P-C4' energy: -176.962 flat angles P-C4'-P energy: -120.264 tors. eta vs tors. theta energy: -255.933 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2829.821458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.821458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.983809 (E_RNA) where: Base-Base interactions energy: -1988.899 where: short stacking energy: -844.623 Base-Backbone interact. energy: -1.064 local terms energy: -843.020985 where: bonds (distance) C4'-P energy: -143.741 bonds (distance) P-C4' energy: -149.616 flat angles C4'-P-C4' energy: -177.445 flat angles P-C4'-P energy: -115.978 tors. eta vs tors. theta energy: -256.240 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2773.578323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.578323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.305105 (E_RNA) where: Base-Base interactions energy: -1972.617 where: short stacking energy: -816.334 Base-Backbone interact. energy: -0.923 local terms energy: -804.765752 where: bonds (distance) C4'-P energy: -146.444 bonds (distance) P-C4' energy: -141.996 flat angles C4'-P-C4' energy: -155.704 flat angles P-C4'-P energy: -105.556 tors. eta vs tors. theta energy: -255.066 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2659.364500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.364500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.558686 (E_RNA) where: Base-Base interactions energy: -1848.197 where: short stacking energy: -780.501 Base-Backbone interact. energy: -1.411 local terms energy: -811.950670 where: bonds (distance) C4'-P energy: -150.230 bonds (distance) P-C4' energy: -137.883 flat angles C4'-P-C4' energy: -172.978 flat angles P-C4'-P energy: -103.601 tors. eta vs tors. theta energy: -247.259 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2633.874329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.874329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.678207 (E_RNA) where: Base-Base interactions energy: -1860.111 where: short stacking energy: -801.341 Base-Backbone interact. energy: -1.235 local terms energy: -775.332627 where: bonds (distance) C4'-P energy: -128.607 bonds (distance) P-C4' energy: -141.271 flat angles C4'-P-C4' energy: -165.109 flat angles P-C4'-P energy: -105.272 tors. eta vs tors. theta energy: -235.073 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: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2450.400369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.400369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.930187 (E_RNA) where: Base-Base interactions energy: -1766.856 where: short stacking energy: -723.046 Base-Backbone interact. energy: -3.596 local terms energy: -684.477844 where: bonds (distance) C4'-P energy: -116.492 bonds (distance) P-C4' energy: -120.753 flat angles C4'-P-C4' energy: -156.491 flat angles P-C4'-P energy: -86.676 tors. eta vs tors. theta energy: -204.066 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2427.595936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.595936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.291293 (E_RNA) where: Base-Base interactions energy: -1729.718 where: short stacking energy: -722.420 Base-Backbone interact. energy: -2.989 local terms energy: -700.585015 where: bonds (distance) C4'-P energy: -109.170 bonds (distance) P-C4' energy: -120.589 flat angles C4'-P-C4' energy: -151.544 flat angles P-C4'-P energy: -90.979 tors. eta vs tors. theta energy: -228.303 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2293.942542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.942542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.941405 (E_RNA) where: Base-Base interactions energy: -1627.554 where: short stacking energy: -665.963 Base-Backbone interact. energy: -2.827 local terms energy: -667.559872 where: bonds (distance) C4'-P energy: -124.609 bonds (distance) P-C4' energy: -113.133 flat angles C4'-P-C4' energy: -150.501 flat angles P-C4'-P energy: -71.013 tors. eta vs tors. theta energy: -208.304 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2134.108345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.108345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.293778 (E_RNA) where: Base-Base interactions energy: -1520.273 where: short stacking energy: -627.138 Base-Backbone interact. energy: -1.554 local terms energy: -616.467227 where: bonds (distance) C4'-P energy: -105.226 bonds (distance) P-C4' energy: -141.786 flat angles C4'-P-C4' energy: -124.349 flat angles P-C4'-P energy: -82.664 tors. eta vs tors. theta energy: -162.442 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -2149.203320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.203320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.436621 (E_RNA) where: Base-Base interactions energy: -1502.310 where: short stacking energy: -612.891 Base-Backbone interact. energy: -2.921 local terms energy: -650.205557 where: bonds (distance) C4'-P energy: -127.617 bonds (distance) P-C4' energy: -123.348 flat angles C4'-P-C4' energy: -137.470 flat angles P-C4'-P energy: -90.604 tors. eta vs tors. theta energy: -171.167 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2847.138672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.138672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.215109 (E_RNA) where: Base-Base interactions energy: -1980.499 where: short stacking energy: -856.961 Base-Backbone interact. energy: 0.162 local terms energy: -871.878147 where: bonds (distance) C4'-P energy: -154.089 bonds (distance) P-C4' energy: -140.393 flat angles C4'-P-C4' energy: -175.137 flat angles P-C4'-P energy: -135.451 tors. eta vs tors. theta energy: -266.809 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: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2806.261711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.261711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.701599 (E_RNA) where: Base-Base interactions energy: -1970.018 where: short stacking energy: -852.429 Base-Backbone interact. energy: -2.832 local terms energy: -836.851970 where: bonds (distance) C4'-P energy: -139.204 bonds (distance) P-C4' energy: -160.028 flat angles C4'-P-C4' energy: -168.367 flat angles P-C4'-P energy: -115.211 tors. eta vs tors. theta energy: -254.043 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2750.607381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.607381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.456985 (E_RNA) where: Base-Base interactions energy: -1909.729 where: short stacking energy: -828.602 Base-Backbone interact. energy: -2.792 local terms energy: -842.935548 where: bonds (distance) C4'-P energy: -158.545 bonds (distance) P-C4' energy: -150.837 flat angles C4'-P-C4' energy: -170.687 flat angles P-C4'-P energy: -113.631 tors. eta vs tors. theta energy: -249.236 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2664.050245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.050245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.876147 (E_RNA) where: Base-Base interactions energy: -1869.876 where: short stacking energy: -809.952 Base-Backbone interact. energy: -0.807 local terms energy: -795.193432 where: bonds (distance) C4'-P energy: -141.750 bonds (distance) P-C4' energy: -144.844 flat angles C4'-P-C4' energy: -167.539 flat angles P-C4'-P energy: -102.537 tors. eta vs tors. theta energy: -238.524 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2615.451860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.451860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.842669 (E_RNA) where: Base-Base interactions energy: -1831.802 where: short stacking energy: -763.557 Base-Backbone interact. energy: -0.745 local terms energy: -786.295388 where: bonds (distance) C4'-P energy: -136.615 bonds (distance) P-C4' energy: -129.196 flat angles C4'-P-C4' energy: -163.886 flat angles P-C4'-P energy: -113.430 tors. eta vs tors. theta energy: -243.168 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2470.767103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.767103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.655248 (E_RNA) where: Base-Base interactions energy: -1763.488 where: short stacking energy: -750.128 Base-Backbone interact. energy: -1.189 local terms energy: -709.978380 where: bonds (distance) C4'-P energy: -109.335 bonds (distance) P-C4' energy: -124.046 flat angles C4'-P-C4' energy: -136.312 flat angles P-C4'-P energy: -112.794 tors. eta vs tors. theta energy: -227.491 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2357.446819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.446819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.985698 (E_RNA) where: Base-Base interactions energy: -1679.404 where: short stacking energy: -706.171 Base-Backbone interact. energy: 1.732 local terms energy: -690.313668 where: bonds (distance) C4'-P energy: -121.819 bonds (distance) P-C4' energy: -123.293 flat angles C4'-P-C4' energy: -145.437 flat angles P-C4'-P energy: -81.781 tors. eta vs tors. theta energy: -217.983 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2310.990471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.990471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.319136 (E_RNA) where: Base-Base interactions energy: -1639.174 where: short stacking energy: -687.027 Base-Backbone interact. energy: -0.836 local terms energy: -673.308893 where: bonds (distance) C4'-P energy: -100.853 bonds (distance) P-C4' energy: -123.072 flat angles C4'-P-C4' energy: -142.339 flat angles P-C4'-P energy: -98.514 tors. eta vs tors. theta energy: -208.531 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2115.488358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.488358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.141282 (E_RNA) where: Base-Base interactions energy: -1521.069 where: short stacking energy: -610.627 Base-Backbone interact. energy: -1.408 local terms energy: -607.664276 where: bonds (distance) C4'-P energy: -114.608 bonds (distance) P-C4' energy: -100.606 flat angles C4'-P-C4' energy: -133.442 flat angles P-C4'-P energy: -89.669 tors. eta vs tors. theta energy: -169.339 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -2123.499284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.499284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.038174 (E_RNA) where: Base-Base interactions energy: -1528.800 where: short stacking energy: -647.095 Base-Backbone interact. energy: -3.084 local terms energy: -600.154194 where: bonds (distance) C4'-P energy: -96.366 bonds (distance) P-C4' energy: -86.462 flat angles C4'-P-C4' energy: -143.168 flat angles P-C4'-P energy: -87.704 tors. eta vs tors. theta energy: -186.454 Dist. restrs. and SS energy: 8.539 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2863.432701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.432701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.644923 (E_RNA) where: Base-Base interactions energy: -2013.914 where: short stacking energy: -878.481 Base-Backbone interact. energy: -1.128 local terms energy: -852.602988 where: bonds (distance) C4'-P energy: -141.885 bonds (distance) P-C4' energy: -142.878 flat angles C4'-P-C4' energy: -175.323 flat angles P-C4'-P energy: -127.279 tors. eta vs tors. theta energy: -265.238 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2828.595836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.595836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.995660 (E_RNA) where: Base-Base interactions energy: -2008.164 where: short stacking energy: -860.144 Base-Backbone interact. energy: -3.366 local terms energy: -821.466208 where: bonds (distance) C4'-P energy: -142.583 bonds (distance) P-C4' energy: -138.679 flat angles C4'-P-C4' energy: -169.415 flat angles P-C4'-P energy: -109.680 tors. eta vs tors. theta energy: -261.109 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2740.315494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.315494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.961268 (E_RNA) where: Base-Base interactions energy: -1941.470 where: short stacking energy: -814.673 Base-Backbone interact. energy: -2.622 local terms energy: -800.869168 where: bonds (distance) C4'-P energy: -133.115 bonds (distance) P-C4' energy: -142.775 flat angles C4'-P-C4' energy: -163.381 flat angles P-C4'-P energy: -111.919 tors. eta vs tors. theta energy: -249.679 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: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2640.012279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.012279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.193104 (E_RNA) where: Base-Base interactions energy: -1831.971 where: short stacking energy: -793.596 Base-Backbone interact. energy: -0.103 local terms energy: -813.118871 where: bonds (distance) C4'-P energy: -154.221 bonds (distance) P-C4' energy: -139.326 flat angles C4'-P-C4' energy: -166.104 flat angles P-C4'-P energy: -108.666 tors. eta vs tors. theta energy: -244.802 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2616.382237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.382237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.472619 (E_RNA) where: Base-Base interactions energy: -1838.676 where: short stacking energy: -806.887 Base-Backbone interact. energy: 1.730 local terms energy: -783.526647 where: bonds (distance) C4'-P energy: -149.102 bonds (distance) P-C4' energy: -124.562 flat angles C4'-P-C4' energy: -151.643 flat angles P-C4'-P energy: -105.204 tors. eta vs tors. theta energy: -253.015 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2464.771476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.771476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.588767 (E_RNA) where: Base-Base interactions energy: -1715.567 where: short stacking energy: -724.681 Base-Backbone interact. energy: -0.527 local terms energy: -752.494747 where: bonds (distance) C4'-P energy: -133.990 bonds (distance) P-C4' energy: -138.067 flat angles C4'-P-C4' energy: -159.945 flat angles P-C4'-P energy: -98.599 tors. eta vs tors. theta energy: -221.893 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2407.469730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.469730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.597081 (E_RNA) where: Base-Base interactions energy: -1692.521 where: short stacking energy: -745.455 Base-Backbone interact. energy: -2.306 local terms energy: -721.770289 where: bonds (distance) C4'-P energy: -119.601 bonds (distance) P-C4' energy: -126.936 flat angles C4'-P-C4' energy: -152.867 flat angles P-C4'-P energy: -107.681 tors. eta vs tors. theta energy: -214.685 Dist. restrs. and SS energy: 9.127 (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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2330.363605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.363605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.149957 (E_RNA) where: Base-Base interactions energy: -1642.618 where: short stacking energy: -689.944 Base-Backbone interact. energy: -0.811 local terms energy: -690.720595 where: bonds (distance) C4'-P energy: -124.756 bonds (distance) P-C4' energy: -126.804 flat angles C4'-P-C4' energy: -133.858 flat angles P-C4'-P energy: -99.166 tors. eta vs tors. theta energy: -206.136 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2193.815716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.815716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.605248 (E_RNA) where: Base-Base interactions energy: -1560.922 where: short stacking energy: -617.864 Base-Backbone interact. energy: 1.300 local terms energy: -636.983600 where: bonds (distance) C4'-P energy: -105.032 bonds (distance) P-C4' energy: -113.586 flat angles C4'-P-C4' energy: -147.398 flat angles P-C4'-P energy: -78.035 tors. eta vs tors. theta energy: -192.931 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -2049.780423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.780423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.446497 (E_RNA) where: Base-Base interactions energy: -1493.354 where: short stacking energy: -611.062 Base-Backbone interact. energy: 4.701 local terms energy: -569.792930 where: bonds (distance) C4'-P energy: -100.227 bonds (distance) P-C4' energy: -99.810 flat angles C4'-P-C4' energy: -126.907 flat angles P-C4'-P energy: -87.809 tors. eta vs tors. theta energy: -155.041 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2883.736459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.736459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.948472 (E_RNA) where: Base-Base interactions energy: -2040.921 where: short stacking energy: -908.859 Base-Backbone interact. energy: 0.894 local terms energy: -848.920681 where: bonds (distance) C4'-P energy: -131.097 bonds (distance) P-C4' energy: -157.903 flat angles C4'-P-C4' energy: -165.806 flat angles P-C4'-P energy: -125.803 tors. eta vs tors. theta energy: -268.311 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2801.336654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.336654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.933455 (E_RNA) where: Base-Base interactions energy: -1961.688 where: short stacking energy: -822.336 Base-Backbone interact. energy: -5.128 local terms energy: -838.117628 where: bonds (distance) C4'-P energy: -135.845 bonds (distance) P-C4' energy: -141.212 flat angles C4'-P-C4' energy: -181.250 flat angles P-C4'-P energy: -122.546 tors. eta vs tors. theta energy: -257.265 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2777.692363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.692363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.417377 (E_RNA) where: Base-Base interactions energy: -1977.596 where: short stacking energy: -853.731 Base-Backbone interact. energy: -0.067 local terms energy: -806.754259 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -147.815 flat angles C4'-P-C4' energy: -174.609 flat angles P-C4'-P energy: -106.175 tors. eta vs tors. theta energy: -252.826 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2618.739730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.739730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.218321 (E_RNA) where: Base-Base interactions energy: -1843.928 where: short stacking energy: -784.186 Base-Backbone interact. energy: 0.347 local terms energy: -778.637884 where: bonds (distance) C4'-P energy: -137.114 bonds (distance) P-C4' energy: -137.698 flat angles C4'-P-C4' energy: -162.613 flat angles P-C4'-P energy: -104.562 tors. eta vs tors. theta energy: -236.651 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2607.966733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.966733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.528375 (E_RNA) where: Base-Base interactions energy: -1830.215 where: short stacking energy: -785.316 Base-Backbone interact. energy: -0.224 local terms energy: -781.089775 where: bonds (distance) C4'-P energy: -132.120 bonds (distance) P-C4' energy: -138.128 flat angles C4'-P-C4' energy: -171.093 flat angles P-C4'-P energy: -104.004 tors. eta vs tors. theta energy: -235.745 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2492.124666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.124666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.338398 (E_RNA) where: Base-Base interactions energy: -1773.003 where: short stacking energy: -734.105 Base-Backbone interact. energy: -0.037 local terms energy: -722.298426 where: bonds (distance) C4'-P energy: -113.676 bonds (distance) P-C4' energy: -131.093 flat angles C4'-P-C4' energy: -140.798 flat angles P-C4'-P energy: -108.318 tors. eta vs tors. theta energy: -228.414 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2383.104759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.104759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.959703 (E_RNA) where: Base-Base interactions energy: -1671.076 where: short stacking energy: -724.333 Base-Backbone interact. energy: -2.444 local terms energy: -718.440219 where: bonds (distance) C4'-P energy: -106.198 bonds (distance) P-C4' energy: -122.497 flat angles C4'-P-C4' energy: -152.926 flat angles P-C4'-P energy: -110.791 tors. eta vs tors. theta energy: -226.028 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2323.749185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.749185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.184298 (E_RNA) where: Base-Base interactions energy: -1645.444 where: short stacking energy: -704.790 Base-Backbone interact. energy: -0.349 local terms energy: -685.390836 where: bonds (distance) C4'-P energy: -107.290 bonds (distance) P-C4' energy: -125.716 flat angles C4'-P-C4' energy: -149.772 flat angles P-C4'-P energy: -94.593 tors. eta vs tors. theta energy: -208.020 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2238.524981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.524981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.589289 (E_RNA) where: Base-Base interactions energy: -1591.883 where: short stacking energy: -636.229 Base-Backbone interact. energy: -0.107 local terms energy: -651.598549 where: bonds (distance) C4'-P energy: -126.811 bonds (distance) P-C4' energy: -121.059 flat angles C4'-P-C4' energy: -118.794 flat angles P-C4'-P energy: -88.930 tors. eta vs tors. theta energy: -196.004 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -2123.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.871004 (E_RNA) where: Base-Base interactions energy: -1511.530 where: short stacking energy: -602.728 Base-Backbone interact. energy: -1.404 local terms energy: -613.937463 where: bonds (distance) C4'-P energy: -112.292 bonds (distance) P-C4' energy: -122.477 flat angles C4'-P-C4' energy: -128.163 flat angles P-C4'-P energy: -79.117 tors. eta vs tors. theta energy: -171.889 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2893.594156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.594156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.404944 (E_RNA) where: Base-Base interactions energy: -2040.781 where: short stacking energy: -871.953 Base-Backbone interact. energy: -2.575 local terms energy: -854.048422 where: bonds (distance) C4'-P energy: -144.883 bonds (distance) P-C4' energy: -150.083 flat angles C4'-P-C4' energy: -170.357 flat angles P-C4'-P energy: -128.800 tors. eta vs tors. theta energy: -259.926 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2842.583989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.583989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.910656 (E_RNA) where: Base-Base interactions energy: -2042.158 where: short stacking energy: -862.758 Base-Backbone interact. energy: -5.030 local terms energy: -799.723437 where: bonds (distance) C4'-P energy: -125.700 bonds (distance) P-C4' energy: -142.918 flat angles C4'-P-C4' energy: -160.110 flat angles P-C4'-P energy: -112.158 tors. eta vs tors. theta energy: -258.837 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2765.301565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.301565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.658845 (E_RNA) where: Base-Base interactions energy: -1990.560 where: short stacking energy: -831.422 Base-Backbone interact. energy: -2.912 local terms energy: -778.187179 where: bonds (distance) C4'-P energy: -112.629 bonds (distance) P-C4' energy: -121.844 flat angles C4'-P-C4' energy: -172.905 flat angles P-C4'-P energy: -114.950 tors. eta vs tors. theta energy: -255.859 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2603.109263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.109263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.438897 (E_RNA) where: Base-Base interactions energy: -1863.520 where: short stacking energy: -811.258 Base-Backbone interact. energy: -0.089 local terms energy: -740.830202 where: bonds (distance) C4'-P energy: -121.162 bonds (distance) P-C4' energy: -135.334 flat angles C4'-P-C4' energy: -152.776 flat angles P-C4'-P energy: -104.109 tors. eta vs tors. theta energy: -227.449 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2646.845428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.845428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.494669 (E_RNA) where: Base-Base interactions energy: -1872.150 where: short stacking energy: -811.382 Base-Backbone interact. energy: -2.513 local terms energy: -775.832168 where: bonds (distance) C4'-P energy: -136.627 bonds (distance) P-C4' energy: -125.792 flat angles C4'-P-C4' energy: -155.618 flat angles P-C4'-P energy: -106.008 tors. eta vs tors. theta energy: -251.788 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2500.684951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.684951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.237428 (E_RNA) where: Base-Base interactions energy: -1793.728 where: short stacking energy: -769.097 Base-Backbone interact. energy: -2.991 local terms energy: -706.518516 where: bonds (distance) C4'-P energy: -113.750 bonds (distance) P-C4' energy: -113.474 flat angles C4'-P-C4' energy: -159.468 flat angles P-C4'-P energy: -97.717 tors. eta vs tors. theta energy: -222.110 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2410.281000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.281000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.349139 (E_RNA) where: Base-Base interactions energy: -1686.283 where: short stacking energy: -710.267 Base-Backbone interact. energy: 0.831 local terms energy: -731.896733 where: bonds (distance) C4'-P energy: -121.198 bonds (distance) P-C4' energy: -146.132 flat angles C4'-P-C4' energy: -135.666 flat angles P-C4'-P energy: -104.685 tors. eta vs tors. theta energy: -224.216 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2297.739627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.739627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.829414 (E_RNA) where: Base-Base interactions energy: -1606.241 where: short stacking energy: -687.757 Base-Backbone interact. energy: -0.365 local terms energy: -697.223311 where: bonds (distance) C4'-P energy: -118.539 bonds (distance) P-C4' energy: -144.556 flat angles C4'-P-C4' energy: -131.866 flat angles P-C4'-P energy: -84.269 tors. eta vs tors. theta energy: -217.993 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2228.995612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.995612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.395061 (E_RNA) where: Base-Base interactions energy: -1587.108 where: short stacking energy: -667.690 Base-Backbone interact. energy: -2.631 local terms energy: -642.656446 where: bonds (distance) C4'-P energy: -124.064 bonds (distance) P-C4' energy: -115.514 flat angles C4'-P-C4' energy: -137.729 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -199.751 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -2133.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.507150 (E_RNA) where: Base-Base interactions energy: -1524.205 where: short stacking energy: -637.195 Base-Backbone interact. energy: -0.295 local terms energy: -616.007464 where: bonds (distance) C4'-P energy: -106.757 bonds (distance) P-C4' energy: -116.597 flat angles C4'-P-C4' energy: -130.598 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -180.171 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2892.468956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.468956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.441132 (E_RNA) where: Base-Base interactions energy: -2033.042 where: short stacking energy: -907.100 Base-Backbone interact. energy: -1.599 local terms energy: -862.800335 where: bonds (distance) C4'-P energy: -150.341 bonds (distance) P-C4' energy: -138.565 flat angles C4'-P-C4' energy: -178.728 flat angles P-C4'-P energy: -128.837 tors. eta vs tors. theta energy: -266.330 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2825.164589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.164589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.957621 (E_RNA) where: Base-Base interactions energy: -1998.551 where: short stacking energy: -848.373 Base-Backbone interact. energy: -0.809 local terms energy: -829.597786 where: bonds (distance) C4'-P energy: -149.594 bonds (distance) P-C4' energy: -144.798 flat angles C4'-P-C4' energy: -163.598 flat angles P-C4'-P energy: -117.981 tors. eta vs tors. theta energy: -253.627 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2772.361673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.361673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.971748 (E_RNA) where: Base-Base interactions energy: -1959.498 where: short stacking energy: -831.538 Base-Backbone interact. energy: -1.315 local terms energy: -819.159349 where: bonds (distance) C4'-P energy: -130.834 bonds (distance) P-C4' energy: -151.900 flat angles C4'-P-C4' energy: -162.813 flat angles P-C4'-P energy: -118.562 tors. eta vs tors. theta energy: -255.050 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2665.054576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.054576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.015368 (E_RNA) where: Base-Base interactions energy: -1890.392 where: short stacking energy: -828.377 Base-Backbone interact. energy: -1.112 local terms energy: -777.511324 where: bonds (distance) C4'-P energy: -137.722 bonds (distance) P-C4' energy: -118.136 flat angles C4'-P-C4' energy: -178.605 flat angles P-C4'-P energy: -108.993 tors. eta vs tors. theta energy: -234.055 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2533.478761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.478761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.121950 (E_RNA) where: Base-Base interactions energy: -1789.279 where: short stacking energy: -756.204 Base-Backbone interact. energy: -0.479 local terms energy: -746.364574 where: bonds (distance) C4'-P energy: -124.498 bonds (distance) P-C4' energy: -131.457 flat angles C4'-P-C4' energy: -163.967 flat angles P-C4'-P energy: -103.869 tors. eta vs tors. theta energy: -222.573 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2465.486524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.486524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.144618 (E_RNA) where: Base-Base interactions energy: -1756.650 where: short stacking energy: -713.001 Base-Backbone interact. energy: -3.486 local terms energy: -711.008897 where: bonds (distance) C4'-P energy: -121.903 bonds (distance) P-C4' energy: -141.277 flat angles C4'-P-C4' energy: -143.575 flat angles P-C4'-P energy: -90.233 tors. eta vs tors. theta energy: -214.020 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2405.286836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.286836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.851815 (E_RNA) where: Base-Base interactions energy: -1710.120 where: short stacking energy: -723.380 Base-Backbone interact. energy: -2.797 local terms energy: -698.934903 where: bonds (distance) C4'-P energy: -104.032 bonds (distance) P-C4' energy: -119.142 flat angles C4'-P-C4' energy: -151.778 flat angles P-C4'-P energy: -103.378 tors. eta vs tors. theta energy: -220.605 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2311.711584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.711584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.862340 (E_RNA) where: Base-Base interactions energy: -1633.111 where: short stacking energy: -688.391 Base-Backbone interact. energy: -0.677 local terms energy: -680.074500 where: bonds (distance) C4'-P energy: -107.572 bonds (distance) P-C4' energy: -132.460 flat angles C4'-P-C4' energy: -148.401 flat angles P-C4'-P energy: -78.635 tors. eta vs tors. theta energy: -213.006 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -2198.685344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.685344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.311937 (E_RNA) where: Base-Base interactions energy: -1539.522 where: short stacking energy: -649.009 Base-Backbone interact. energy: -1.106 local terms energy: -663.683311 where: bonds (distance) C4'-P energy: -130.482 bonds (distance) P-C4' energy: -114.367 flat angles C4'-P-C4' energy: -145.337 flat angles P-C4'-P energy: -89.857 tors. eta vs tors. theta energy: -183.641 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -2139.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.258837 (E_RNA) where: Base-Base interactions energy: -1523.758 where: short stacking energy: -640.287 Base-Backbone interact. energy: -3.539 local terms energy: -615.961673 where: bonds (distance) C4'-P energy: -108.666 bonds (distance) P-C4' energy: -109.014 flat angles C4'-P-C4' energy: -136.879 flat angles P-C4'-P energy: -79.118 tors. eta vs tors. theta energy: -182.284 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2857.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.319352 (E_RNA) where: Base-Base interactions energy: -2000.279 where: short stacking energy: -854.521 Base-Backbone interact. energy: -3.474 local terms energy: -857.565764 where: bonds (distance) C4'-P energy: -139.661 bonds (distance) P-C4' energy: -163.688 flat angles C4'-P-C4' energy: -168.147 flat angles P-C4'-P energy: -115.903 tors. eta vs tors. theta energy: -270.166 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2838.332445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.332445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.439046 (E_RNA) where: Base-Base interactions energy: -1982.863 where: short stacking energy: -858.542 Base-Backbone interact. energy: -2.618 local terms energy: -856.958878 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -151.997 flat angles C4'-P-C4' energy: -188.375 flat angles P-C4'-P energy: -123.843 tors. eta vs tors. theta energy: -261.074 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2772.766326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.766326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.996441 (E_RNA) where: Base-Base interactions energy: -1948.431 where: short stacking energy: -823.220 Base-Backbone interact. energy: 1.774 local terms energy: -832.339160 where: bonds (distance) C4'-P energy: -148.387 bonds (distance) P-C4' energy: -143.537 flat angles C4'-P-C4' energy: -177.143 flat angles P-C4'-P energy: -115.181 tors. eta vs tors. theta energy: -248.092 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2680.917552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.917552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.931431 (E_RNA) where: Base-Base interactions energy: -1907.569 where: short stacking energy: -798.906 Base-Backbone interact. energy: -2.312 local terms energy: -773.050605 where: bonds (distance) C4'-P energy: -130.509 bonds (distance) P-C4' energy: -143.907 flat angles C4'-P-C4' energy: -151.260 flat angles P-C4'-P energy: -110.078 tors. eta vs tors. theta energy: -237.296 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2618.575934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.575934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.078423 (E_RNA) where: Base-Base interactions energy: -1859.673 where: short stacking energy: -823.280 Base-Backbone interact. energy: -2.024 local terms energy: -758.381216 where: bonds (distance) C4'-P energy: -123.368 bonds (distance) P-C4' energy: -138.916 flat angles C4'-P-C4' energy: -160.059 flat angles P-C4'-P energy: -99.070 tors. eta vs tors. theta energy: -236.968 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2482.967172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.967172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.377961 (E_RNA) where: Base-Base interactions energy: -1764.967 where: short stacking energy: -749.608 Base-Backbone interact. energy: -4.115 local terms energy: -719.296161 where: bonds (distance) C4'-P energy: -120.703 bonds (distance) P-C4' energy: -121.663 flat angles C4'-P-C4' energy: -152.094 flat angles P-C4'-P energy: -98.046 tors. eta vs tors. theta energy: -226.790 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2410.013934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.013934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.591016 (E_RNA) where: Base-Base interactions energy: -1716.855 where: short stacking energy: -730.054 Base-Backbone interact. energy: -2.798 local terms energy: -697.938170 where: bonds (distance) C4'-P energy: -134.777 bonds (distance) P-C4' energy: -111.840 flat angles C4'-P-C4' energy: -145.689 flat angles P-C4'-P energy: -98.561 tors. eta vs tors. theta energy: -207.070 Dist. restrs. and SS energy: 7.577 (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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2300.307635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.307635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.794493 (E_RNA) where: Base-Base interactions energy: -1619.305 where: short stacking energy: -692.308 Base-Backbone interact. energy: -1.104 local terms energy: -684.385655 where: bonds (distance) C4'-P energy: -121.825 bonds (distance) P-C4' energy: -124.555 flat angles C4'-P-C4' energy: -150.679 flat angles P-C4'-P energy: -82.598 tors. eta vs tors. theta energy: -204.728 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2188.658674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.658674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.706888 (E_RNA) where: Base-Base interactions energy: -1542.535 where: short stacking energy: -654.356 Base-Backbone interact. energy: -1.670 local terms energy: -650.501408 where: bonds (distance) C4'-P energy: -99.693 bonds (distance) P-C4' energy: -138.760 flat angles C4'-P-C4' energy: -127.775 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -200.167 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -2173.779513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.779513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.171381 (E_RNA) where: Base-Base interactions energy: -1550.479 where: short stacking energy: -659.184 Base-Backbone interact. energy: -0.736 local terms energy: -625.956839 where: bonds (distance) C4'-P energy: -94.519 bonds (distance) P-C4' energy: -106.907 flat angles C4'-P-C4' energy: -142.875 flat angles P-C4'-P energy: -85.523 tors. eta vs tors. theta energy: -196.133 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2864.798645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.798645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.876449 (E_RNA) where: Base-Base interactions energy: -2008.204 where: short stacking energy: -864.920 Base-Backbone interact. energy: -3.570 local terms energy: -857.102988 where: bonds (distance) C4'-P energy: -144.195 bonds (distance) P-C4' energy: -156.154 flat angles C4'-P-C4' energy: -173.374 flat angles P-C4'-P energy: -120.336 tors. eta vs tors. theta energy: -263.044 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2819.867420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.867420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.283263 (E_RNA) where: Base-Base interactions energy: -2006.974 where: short stacking energy: -850.905 Base-Backbone interact. energy: -1.956 local terms energy: -813.353255 where: bonds (distance) C4'-P energy: -129.977 bonds (distance) P-C4' energy: -139.112 flat angles C4'-P-C4' energy: -169.605 flat angles P-C4'-P energy: -111.579 tors. eta vs tors. theta energy: -263.080 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2734.618191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.618191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.908288 (E_RNA) where: Base-Base interactions energy: -1937.717 where: short stacking energy: -808.281 Base-Backbone interact. energy: -1.719 local terms energy: -801.471726 where: bonds (distance) C4'-P energy: -126.213 bonds (distance) P-C4' energy: -154.827 flat angles C4'-P-C4' energy: -156.392 flat angles P-C4'-P energy: -118.649 tors. eta vs tors. theta energy: -245.391 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2683.106865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.106865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.044151 (E_RNA) where: Base-Base interactions energy: -1896.778 where: short stacking energy: -784.876 Base-Backbone interact. energy: -2.395 local terms energy: -787.871223 where: bonds (distance) C4'-P energy: -125.212 bonds (distance) P-C4' energy: -145.109 flat angles C4'-P-C4' energy: -167.005 flat angles P-C4'-P energy: -101.678 tors. eta vs tors. theta energy: -248.867 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2596.218161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.218161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.934598 (E_RNA) where: Base-Base interactions energy: -1818.558 where: short stacking energy: -769.351 Base-Backbone interact. energy: 0.400 local terms energy: -780.776585 where: bonds (distance) C4'-P energy: -136.332 bonds (distance) P-C4' energy: -126.299 flat angles C4'-P-C4' energy: -156.353 flat angles P-C4'-P energy: -121.970 tors. eta vs tors. theta energy: -239.822 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2510.196865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.196865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.739714 (E_RNA) where: Base-Base interactions energy: -1793.671 where: short stacking energy: -746.431 Base-Backbone interact. energy: -0.253 local terms energy: -720.815468 where: bonds (distance) C4'-P energy: -122.162 bonds (distance) P-C4' energy: -128.380 flat angles C4'-P-C4' energy: -139.085 flat angles P-C4'-P energy: -103.949 tors. eta vs tors. theta energy: -227.239 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2419.136771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.136771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.988105 (E_RNA) where: Base-Base interactions energy: -1683.114 where: short stacking energy: -731.954 Base-Backbone interact. energy: -0.162 local terms energy: -742.711330 where: bonds (distance) C4'-P energy: -135.805 bonds (distance) P-C4' energy: -140.872 flat angles C4'-P-C4' energy: -152.657 flat angles P-C4'-P energy: -95.644 tors. eta vs tors. theta energy: -217.734 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2298.911187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.911187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.616099 (E_RNA) where: Base-Base interactions energy: -1668.538 where: short stacking energy: -683.996 Base-Backbone interact. energy: -0.678 local terms energy: -631.400099 where: bonds (distance) C4'-P energy: -108.934 bonds (distance) P-C4' energy: -107.324 flat angles C4'-P-C4' energy: -136.523 flat angles P-C4'-P energy: -86.098 tors. eta vs tors. theta energy: -192.521 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: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2123.339414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.339414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.478434 (E_RNA) where: Base-Base interactions energy: -1525.647 where: short stacking energy: -649.458 Base-Backbone interact. energy: -0.072 local terms energy: -601.759105 where: bonds (distance) C4'-P energy: -109.738 bonds (distance) P-C4' energy: -120.242 flat angles C4'-P-C4' energy: -125.651 flat angles P-C4'-P energy: -75.408 tors. eta vs tors. theta energy: -170.721 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -2161.949533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.949533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.906672 (E_RNA) where: Base-Base interactions energy: -1587.151 where: short stacking energy: -651.056 Base-Backbone interact. energy: -2.330 local terms energy: -580.426142 where: bonds (distance) C4'-P energy: -82.039 bonds (distance) P-C4' energy: -105.101 flat angles C4'-P-C4' energy: -124.716 flat angles P-C4'-P energy: -72.825 tors. eta vs tors. theta energy: -195.745 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2868.353864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.353864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.713348 (E_RNA) where: Base-Base interactions energy: -2050.331 where: short stacking energy: -885.675 Base-Backbone interact. energy: -1.894 local terms energy: -819.488536 where: bonds (distance) C4'-P energy: -128.988 bonds (distance) P-C4' energy: -134.273 flat angles C4'-P-C4' energy: -176.837 flat angles P-C4'-P energy: -109.038 tors. eta vs tors. theta energy: -270.353 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2827.060164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.060164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.726513 (E_RNA) where: Base-Base interactions energy: -1978.208 where: short stacking energy: -866.206 Base-Backbone interact. energy: -1.545 local terms energy: -851.973616 where: bonds (distance) C4'-P energy: -148.312 bonds (distance) P-C4' energy: -156.883 flat angles C4'-P-C4' energy: -174.075 flat angles P-C4'-P energy: -113.530 tors. eta vs tors. theta energy: -259.173 Dist. restrs. and SS energy: 4.666 (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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2745.179517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.179517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.428068 (E_RNA) where: Base-Base interactions energy: -1916.481 where: short stacking energy: -838.689 Base-Backbone interact. energy: -0.052 local terms energy: -833.894691 where: bonds (distance) C4'-P energy: -147.288 bonds (distance) P-C4' energy: -152.586 flat angles C4'-P-C4' energy: -170.778 flat angles P-C4'-P energy: -114.764 tors. eta vs tors. theta energy: -248.479 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2676.025657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.025657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.137266 (E_RNA) where: Base-Base interactions energy: -1906.892 where: short stacking energy: -802.518 Base-Backbone interact. energy: 2.473 local terms energy: -773.718686 where: bonds (distance) C4'-P energy: -139.965 bonds (distance) P-C4' energy: -115.260 flat angles C4'-P-C4' energy: -163.730 flat angles P-C4'-P energy: -113.716 tors. eta vs tors. theta energy: -241.048 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2605.432501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.432501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.414845 (E_RNA) where: Base-Base interactions energy: -1846.954 where: short stacking energy: -806.422 Base-Backbone interact. energy: 1.061 local terms energy: -765.521890 where: bonds (distance) C4'-P energy: -147.012 bonds (distance) P-C4' energy: -112.428 flat angles C4'-P-C4' energy: -156.205 flat angles P-C4'-P energy: -102.731 tors. eta vs tors. theta energy: -247.145 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2528.016955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.016955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.093230 (E_RNA) where: Base-Base interactions energy: -1812.324 where: short stacking energy: -751.015 Base-Backbone interact. energy: -2.764 local terms energy: -718.005314 where: bonds (distance) C4'-P energy: -92.826 bonds (distance) P-C4' energy: -139.015 flat angles C4'-P-C4' energy: -157.929 flat angles P-C4'-P energy: -103.747 tors. eta vs tors. theta energy: -224.488 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2420.315153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.315153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.512129 (E_RNA) where: Base-Base interactions energy: -1714.122 where: short stacking energy: -742.322 Base-Backbone interact. energy: -1.603 local terms energy: -706.787366 where: bonds (distance) C4'-P energy: -112.651 bonds (distance) P-C4' energy: -109.441 flat angles C4'-P-C4' energy: -152.755 flat angles P-C4'-P energy: -99.355 tors. eta vs tors. theta energy: -232.586 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2359.671839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.671839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.812337 (E_RNA) where: Base-Base interactions energy: -1685.277 where: short stacking energy: -708.298 Base-Backbone interact. energy: -0.067 local terms energy: -676.468774 where: bonds (distance) C4'-P energy: -115.754 bonds (distance) P-C4' energy: -125.595 flat angles C4'-P-C4' energy: -144.014 flat angles P-C4'-P energy: -82.822 tors. eta vs tors. theta energy: -208.284 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2173.503182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.503182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.956741 (E_RNA) where: Base-Base interactions energy: -1550.880 where: short stacking energy: -639.268 Base-Backbone interact. energy: 0.268 local terms energy: -630.343970 where: bonds (distance) C4'-P energy: -111.520 bonds (distance) P-C4' energy: -117.228 flat angles C4'-P-C4' energy: -131.964 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -186.660 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -2227.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.436565 (E_RNA) where: Base-Base interactions energy: -1581.208 where: short stacking energy: -647.739 Base-Backbone interact. energy: 0.255 local terms energy: -651.482987 where: bonds (distance) C4'-P energy: -96.166 bonds (distance) P-C4' energy: -125.411 flat angles C4'-P-C4' energy: -138.757 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -203.846 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2866.147810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.147810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.365761 (E_RNA) where: Base-Base interactions energy: -2023.426 where: short stacking energy: -853.555 Base-Backbone interact. energy: 0.482 local terms energy: -847.421664 where: bonds (distance) C4'-P energy: -150.559 bonds (distance) P-C4' energy: -141.680 flat angles C4'-P-C4' energy: -170.837 flat angles P-C4'-P energy: -119.984 tors. eta vs tors. theta energy: -264.363 Dist. restrs. and SS energy: 4.218 (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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2846.589898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.589898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.785753 (E_RNA) where: Base-Base interactions energy: -2022.498 where: short stacking energy: -874.737 Base-Backbone interact. energy: -0.167 local terms energy: -827.121330 where: bonds (distance) C4'-P energy: -126.276 bonds (distance) P-C4' energy: -143.400 flat angles C4'-P-C4' energy: -178.589 flat angles P-C4'-P energy: -118.484 tors. eta vs tors. theta energy: -260.372 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2777.570085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.570085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.560821 (E_RNA) where: Base-Base interactions energy: -1968.453 where: short stacking energy: -838.880 Base-Backbone interact. energy: -2.330 local terms energy: -813.777190 where: bonds (distance) C4'-P energy: -118.109 bonds (distance) P-C4' energy: -154.075 flat angles C4'-P-C4' energy: -162.843 flat angles P-C4'-P energy: -132.479 tors. eta vs tors. theta energy: -246.271 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2701.088599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.088599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.359166 (E_RNA) where: Base-Base interactions energy: -1916.649 where: short stacking energy: -839.256 Base-Backbone interact. energy: -2.254 local terms energy: -784.456650 where: bonds (distance) C4'-P energy: -114.868 bonds (distance) P-C4' energy: -129.807 flat angles C4'-P-C4' energy: -170.991 flat angles P-C4'-P energy: -111.961 tors. eta vs tors. theta energy: -256.830 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: 373 Temperature: 1.100000 Total energy: -2547.994739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.994739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.525560 (E_RNA) where: Base-Base interactions energy: -1817.956 where: short stacking energy: -764.610 Base-Backbone interact. energy: -2.420 local terms energy: -732.150377 where: bonds (distance) C4'-P energy: -113.330 bonds (distance) P-C4' energy: -127.104 flat angles C4'-P-C4' energy: -155.860 flat angles P-C4'-P energy: -102.436 tors. eta vs tors. theta energy: -233.421 Dist. restrs. and SS energy: 4.531 (S_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: 373 Temperature: 1.150000 Total energy: -2519.760133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.760133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.910491 (E_RNA) where: Base-Base interactions energy: -1811.177 where: short stacking energy: -739.117 Base-Backbone interact. energy: 4.785 local terms energy: -724.518672 where: bonds (distance) C4'-P energy: -118.121 bonds (distance) P-C4' energy: -123.457 flat angles C4'-P-C4' energy: -154.186 flat angles P-C4'-P energy: -100.014 tors. eta vs tors. theta energy: -228.742 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2426.592130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.592130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.682846 (E_RNA) where: Base-Base interactions energy: -1701.978 where: short stacking energy: -738.647 Base-Backbone interact. energy: -3.273 local terms energy: -725.431886 where: bonds (distance) C4'-P energy: -125.725 bonds (distance) P-C4' energy: -124.273 flat angles C4'-P-C4' energy: -152.703 flat angles P-C4'-P energy: -108.701 tors. eta vs tors. theta energy: -214.029 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: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2242.040894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.040894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.321253 (E_RNA) where: Base-Base interactions energy: -1569.371 where: short stacking energy: -658.182 Base-Backbone interact. energy: -1.621 local terms energy: -674.329990 where: bonds (distance) C4'-P energy: -125.549 bonds (distance) P-C4' energy: -120.036 flat angles C4'-P-C4' energy: -143.476 flat angles P-C4'-P energy: -91.280 tors. eta vs tors. theta energy: -193.989 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2305.474868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.474868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.391734 (E_RNA) where: Base-Base interactions energy: -1642.017 where: short stacking energy: -658.868 Base-Backbone interact. energy: 1.905 local terms energy: -670.279315 where: bonds (distance) C4'-P energy: -104.095 bonds (distance) P-C4' energy: -135.575 flat angles C4'-P-C4' energy: -154.380 flat angles P-C4'-P energy: -74.541 tors. eta vs tors. theta energy: -201.688 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -2165.301866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.301866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.628082 (E_RNA) where: Base-Base interactions energy: -1528.573 where: short stacking energy: -641.663 Base-Backbone interact. energy: -1.583 local terms energy: -640.472359 where: bonds (distance) C4'-P energy: -116.458 bonds (distance) P-C4' energy: -116.660 flat angles C4'-P-C4' energy: -137.741 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -192.271 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2870.306976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.306976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.084949 (E_RNA) where: Base-Base interactions energy: -2016.536 where: short stacking energy: -874.634 Base-Backbone interact. energy: -3.023 local terms energy: -855.526185 where: bonds (distance) C4'-P energy: -145.463 bonds (distance) P-C4' energy: -150.392 flat angles C4'-P-C4' energy: -186.737 flat angles P-C4'-P energy: -111.559 tors. eta vs tors. theta energy: -261.375 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2842.689631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.689631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.589212 (E_RNA) where: Base-Base interactions energy: -1995.081 where: short stacking energy: -859.083 Base-Backbone interact. energy: -1.232 local terms energy: -849.275974 where: bonds (distance) C4'-P energy: -141.013 bonds (distance) P-C4' energy: -150.189 flat angles C4'-P-C4' energy: -179.320 flat angles P-C4'-P energy: -119.020 tors. eta vs tors. theta energy: -259.734 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2731.743625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.743625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.816161 (E_RNA) where: Base-Base interactions energy: -1948.886 where: short stacking energy: -821.642 Base-Backbone interact. energy: -0.903 local terms energy: -788.026525 where: bonds (distance) C4'-P energy: -118.000 bonds (distance) P-C4' energy: -143.511 flat angles C4'-P-C4' energy: -160.773 flat angles P-C4'-P energy: -114.206 tors. eta vs tors. theta energy: -251.536 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2705.261334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.261334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.173145 (E_RNA) where: Base-Base interactions energy: -1879.342 where: short stacking energy: -810.751 Base-Backbone interact. energy: -3.684 local terms energy: -824.147693 where: bonds (distance) C4'-P energy: -141.090 bonds (distance) P-C4' energy: -137.774 flat angles C4'-P-C4' energy: -169.192 flat angles P-C4'-P energy: -123.719 tors. eta vs tors. theta energy: -252.374 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2628.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.688464 (E_RNA) where: Base-Base interactions energy: -1870.755 where: short stacking energy: -805.020 Base-Backbone interact. energy: -3.014 local terms energy: -759.919490 where: bonds (distance) C4'-P energy: -116.874 bonds (distance) P-C4' energy: -135.999 flat angles C4'-P-C4' energy: -158.396 flat angles P-C4'-P energy: -109.053 tors. eta vs tors. theta energy: -239.598 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2519.404200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.267525 (E_RNA) where: Base-Base interactions energy: -1810.618 where: short stacking energy: -754.411 Base-Backbone interact. energy: -3.429 local terms energy: -712.220030 where: bonds (distance) C4'-P energy: -125.269 bonds (distance) P-C4' energy: -104.460 flat angles C4'-P-C4' energy: -148.849 flat angles P-C4'-P energy: -106.643 tors. eta vs tors. theta energy: -226.998 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2428.642838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.642838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.794506 (E_RNA) where: Base-Base interactions energy: -1716.669 where: short stacking energy: -740.977 Base-Backbone interact. energy: -0.633 local terms energy: -714.492629 where: bonds (distance) C4'-P energy: -114.762 bonds (distance) P-C4' energy: -136.220 flat angles C4'-P-C4' energy: -142.283 flat angles P-C4'-P energy: -98.652 tors. eta vs tors. theta energy: -222.575 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2272.020109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.020109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.004535 (E_RNA) where: Base-Base interactions energy: -1605.305 where: short stacking energy: -674.238 Base-Backbone interact. energy: -3.195 local terms energy: -668.504120 where: bonds (distance) C4'-P energy: -119.620 bonds (distance) P-C4' energy: -115.587 flat angles C4'-P-C4' energy: -152.467 flat angles P-C4'-P energy: -92.295 tors. eta vs tors. theta energy: -188.535 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2278.803976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.803976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.024240 (E_RNA) where: Base-Base interactions energy: -1609.409 where: short stacking energy: -698.228 Base-Backbone interact. energy: 0.030 local terms energy: -677.645520 where: bonds (distance) C4'-P energy: -112.331 bonds (distance) P-C4' energy: -114.773 flat angles C4'-P-C4' energy: -142.278 flat angles P-C4'-P energy: -94.454 tors. eta vs tors. theta energy: -213.809 Dist. restrs. and SS energy: 8.220 (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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -2183.903104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.903104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.951291 (E_RNA) where: Base-Base interactions energy: -1541.650 where: short stacking energy: -648.737 Base-Backbone interact. energy: 0.011 local terms energy: -646.312549 where: bonds (distance) C4'-P energy: -112.047 bonds (distance) P-C4' energy: -114.482 flat angles C4'-P-C4' energy: -140.750 flat angles P-C4'-P energy: -83.780 tors. eta vs tors. theta energy: -195.252 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2880.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.402318 (E_RNA) where: Base-Base interactions energy: -2034.979 where: short stacking energy: -888.425 Base-Backbone interact. energy: -2.317 local terms energy: -848.105916 where: bonds (distance) C4'-P energy: -145.270 bonds (distance) P-C4' energy: -154.294 flat angles C4'-P-C4' energy: -169.907 flat angles P-C4'-P energy: -116.220 tors. eta vs tors. theta energy: -262.415 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2808.299384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.299384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.873658 (E_RNA) where: Base-Base interactions energy: -1983.971 where: short stacking energy: -859.522 Base-Backbone interact. energy: -0.507 local terms energy: -828.396053 where: bonds (distance) C4'-P energy: -139.000 bonds (distance) P-C4' energy: -152.987 flat angles C4'-P-C4' energy: -172.457 flat angles P-C4'-P energy: -118.072 tors. eta vs tors. theta energy: -245.881 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2707.931328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.931328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.112679 (E_RNA) where: Base-Base interactions energy: -1898.099 where: short stacking energy: -819.885 Base-Backbone interact. energy: 0.696 local terms energy: -817.710105 where: bonds (distance) C4'-P energy: -161.674 bonds (distance) P-C4' energy: -125.816 flat angles C4'-P-C4' energy: -161.794 flat angles P-C4'-P energy: -120.387 tors. eta vs tors. theta energy: -248.039 Dist. restrs. and SS energy: 7.181 (S_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: 375 Temperature: 1.050000 Total energy: -2702.299080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.299080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.784908 (E_RNA) where: Base-Base interactions energy: -1914.010 where: short stacking energy: -820.751 Base-Backbone interact. energy: 4.160 local terms energy: -794.934863 where: bonds (distance) C4'-P energy: -132.174 bonds (distance) P-C4' energy: -138.730 flat angles C4'-P-C4' energy: -164.190 flat angles P-C4'-P energy: -107.936 tors. eta vs tors. theta energy: -251.905 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2607.182610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.182610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.297865 (E_RNA) where: Base-Base interactions energy: -1842.142 where: short stacking energy: -797.065 Base-Backbone interact. energy: -3.614 local terms energy: -764.541788 where: bonds (distance) C4'-P energy: -128.987 bonds (distance) P-C4' energy: -147.726 flat angles C4'-P-C4' energy: -156.563 flat angles P-C4'-P energy: -101.478 tors. eta vs tors. theta energy: -229.788 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2514.350230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.350230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.815377 (E_RNA) where: Base-Base interactions energy: -1786.936 where: short stacking energy: -751.407 Base-Backbone interact. energy: -3.216 local terms energy: -729.663195 where: bonds (distance) C4'-P energy: -107.854 bonds (distance) P-C4' energy: -131.463 flat angles C4'-P-C4' energy: -169.526 flat angles P-C4'-P energy: -102.508 tors. eta vs tors. theta energy: -218.312 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2418.702451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.702451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.628087 (E_RNA) where: Base-Base interactions energy: -1752.159 where: short stacking energy: -706.651 Base-Backbone interact. energy: -3.261 local terms energy: -666.208056 where: bonds (distance) C4'-P energy: -109.785 bonds (distance) P-C4' energy: -114.950 flat angles C4'-P-C4' energy: -150.040 flat angles P-C4'-P energy: -90.623 tors. eta vs tors. theta energy: -200.810 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2312.773125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.773125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.885997 (E_RNA) where: Base-Base interactions energy: -1660.473 where: short stacking energy: -668.734 Base-Backbone interact. energy: 2.502 local terms energy: -662.915089 where: bonds (distance) C4'-P energy: -121.716 bonds (distance) P-C4' energy: -102.607 flat angles C4'-P-C4' energy: -139.791 flat angles P-C4'-P energy: -99.456 tors. eta vs tors. theta energy: -199.345 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2253.013366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.013366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.974841 (E_RNA) where: Base-Base interactions energy: -1596.159 where: short stacking energy: -645.700 Base-Backbone interact. energy: -0.817 local terms energy: -665.998745 where: bonds (distance) C4'-P energy: -106.550 bonds (distance) P-C4' energy: -115.717 flat angles C4'-P-C4' energy: -145.901 flat angles P-C4'-P energy: -101.843 tors. eta vs tors. theta energy: -195.987 Dist. restrs. and SS energy: 9.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -2198.494933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.494933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.909841 (E_RNA) where: Base-Base interactions energy: -1553.652 where: short stacking energy: -649.446 Base-Backbone interact. energy: 7.691 local terms energy: -657.948022 where: bonds (distance) C4'-P energy: -117.559 bonds (distance) P-C4' energy: -127.619 flat angles C4'-P-C4' energy: -143.893 flat angles P-C4'-P energy: -71.930 tors. eta vs tors. theta energy: -196.948 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2877.354016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.878500 (E_RNA) where: Base-Base interactions energy: -2009.834 where: short stacking energy: -875.793 Base-Backbone interact. energy: -0.396 local terms energy: -871.647839 where: bonds (distance) C4'-P energy: -146.888 bonds (distance) P-C4' energy: -161.568 flat angles C4'-P-C4' energy: -173.690 flat angles P-C4'-P energy: -125.821 tors. eta vs tors. theta energy: -263.680 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: 376 Temperature: 0.950000 Total energy: -2819.147866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.692889 (E_RNA) where: Base-Base interactions energy: -1984.701 where: short stacking energy: -850.208 Base-Backbone interact. energy: -5.415 local terms energy: -832.576602 where: bonds (distance) C4'-P energy: -137.648 bonds (distance) P-C4' energy: -148.944 flat angles C4'-P-C4' energy: -159.488 flat angles P-C4'-P energy: -120.113 tors. eta vs tors. theta energy: -266.383 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2757.645520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.645520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.134003 (E_RNA) where: Base-Base interactions energy: -1934.179 where: short stacking energy: -819.077 Base-Backbone interact. energy: -2.330 local terms energy: -827.625001 where: bonds (distance) C4'-P energy: -149.614 bonds (distance) P-C4' energy: -135.015 flat angles C4'-P-C4' energy: -169.282 flat angles P-C4'-P energy: -122.547 tors. eta vs tors. theta energy: -251.166 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2683.875430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.875430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.861297 (E_RNA) where: Base-Base interactions energy: -1903.223 where: short stacking energy: -821.140 Base-Backbone interact. energy: 1.139 local terms energy: -784.777963 where: bonds (distance) C4'-P energy: -127.224 bonds (distance) P-C4' energy: -122.936 flat angles C4'-P-C4' energy: -169.847 flat angles P-C4'-P energy: -119.418 tors. eta vs tors. theta energy: -245.353 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2581.769898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.769898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.583379 (E_RNA) where: Base-Base interactions energy: -1809.263 where: short stacking energy: -770.589 Base-Backbone interact. energy: -2.279 local terms energy: -773.042083 where: bonds (distance) C4'-P energy: -125.632 bonds (distance) P-C4' energy: -142.436 flat angles C4'-P-C4' energy: -166.908 flat angles P-C4'-P energy: -107.043 tors. eta vs tors. theta energy: -231.024 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2484.384721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.384721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.258767 (E_RNA) where: Base-Base interactions energy: -1758.939 where: short stacking energy: -731.229 Base-Backbone interact. energy: -1.701 local terms energy: -731.618553 where: bonds (distance) C4'-P energy: -126.173 bonds (distance) P-C4' energy: -133.716 flat angles C4'-P-C4' energy: -164.063 flat angles P-C4'-P energy: -94.340 tors. eta vs tors. theta energy: -213.327 Dist. restrs. and SS energy: 7.874 (S_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: 376 Temperature: 1.200000 Total energy: -2382.668377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.668377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.287606 (E_RNA) where: Base-Base interactions energy: -1690.965 where: short stacking energy: -712.555 Base-Backbone interact. energy: -1.818 local terms energy: -695.504396 where: bonds (distance) C4'-P energy: -115.687 bonds (distance) P-C4' energy: -119.218 flat angles C4'-P-C4' energy: -150.772 flat angles P-C4'-P energy: -99.056 tors. eta vs tors. theta energy: -210.771 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2301.976261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.976261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.302468 (E_RNA) where: Base-Base interactions energy: -1627.164 where: short stacking energy: -663.812 Base-Backbone interact. energy: -1.111 local terms energy: -680.026881 where: bonds (distance) C4'-P energy: -123.896 bonds (distance) P-C4' energy: -119.198 flat angles C4'-P-C4' energy: -155.991 flat angles P-C4'-P energy: -91.705 tors. eta vs tors. theta energy: -189.237 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2314.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.423265 (E_RNA) where: Base-Base interactions energy: -1646.642 where: short stacking energy: -704.951 Base-Backbone interact. energy: -2.376 local terms energy: -674.404801 where: bonds (distance) C4'-P energy: -104.639 bonds (distance) P-C4' energy: -133.765 flat angles C4'-P-C4' energy: -131.351 flat angles P-C4'-P energy: -84.138 tors. eta vs tors. theta energy: -220.512 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -2147.709202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.709202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.487022 (E_RNA) where: Base-Base interactions energy: -1493.041 where: short stacking energy: -624.011 Base-Backbone interact. energy: -2.283 local terms energy: -660.163244 where: bonds (distance) C4'-P energy: -120.239 bonds (distance) P-C4' energy: -116.835 flat angles C4'-P-C4' energy: -135.703 flat angles P-C4'-P energy: -95.902 tors. eta vs tors. theta energy: -191.484 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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2877.664061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.664061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.789304 (E_RNA) where: Base-Base interactions energy: -2024.323 where: short stacking energy: -876.634 Base-Backbone interact. energy: -0.913 local terms energy: -856.553220 where: bonds (distance) C4'-P energy: -154.384 bonds (distance) P-C4' energy: -159.127 flat angles C4'-P-C4' energy: -169.195 flat angles P-C4'-P energy: -116.009 tors. eta vs tors. theta energy: -257.838 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2866.659581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.659581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.374004 (E_RNA) where: Base-Base interactions energy: -2028.162 where: short stacking energy: -868.779 Base-Backbone interact. energy: -0.738 local terms energy: -840.473529 where: bonds (distance) C4'-P energy: -137.283 bonds (distance) P-C4' energy: -154.182 flat angles C4'-P-C4' energy: -175.015 flat angles P-C4'-P energy: -113.922 tors. eta vs tors. theta energy: -260.072 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2711.500596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.500596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.102515 (E_RNA) where: Base-Base interactions energy: -1908.485 where: short stacking energy: -802.034 Base-Backbone interact. energy: -2.047 local terms energy: -808.571054 where: bonds (distance) C4'-P energy: -125.736 bonds (distance) P-C4' energy: -145.890 flat angles C4'-P-C4' energy: -170.603 flat angles P-C4'-P energy: -115.395 tors. eta vs tors. theta energy: -250.947 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2654.865159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.865159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.490372 (E_RNA) where: Base-Base interactions energy: -1873.492 where: short stacking energy: -795.359 Base-Backbone interact. energy: 0.742 local terms energy: -785.739754 where: bonds (distance) C4'-P energy: -126.843 bonds (distance) P-C4' energy: -136.539 flat angles C4'-P-C4' energy: -173.219 flat angles P-C4'-P energy: -104.328 tors. eta vs tors. theta energy: -244.811 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2570.444720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.444720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.904233 (E_RNA) where: Base-Base interactions energy: -1782.583 where: short stacking energy: -789.847 Base-Backbone interact. energy: -1.240 local terms energy: -789.081284 where: bonds (distance) C4'-P energy: -129.338 bonds (distance) P-C4' energy: -125.048 flat angles C4'-P-C4' energy: -173.665 flat angles P-C4'-P energy: -114.693 tors. eta vs tors. theta energy: -246.337 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2511.475023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.475023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.409271 (E_RNA) where: Base-Base interactions energy: -1808.991 where: short stacking energy: -769.839 Base-Backbone interact. energy: -3.855 local terms energy: -707.563509 where: bonds (distance) C4'-P energy: -124.959 bonds (distance) P-C4' energy: -101.858 flat angles C4'-P-C4' energy: -144.947 flat angles P-C4'-P energy: -102.384 tors. eta vs tors. theta energy: -233.415 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2381.758801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.758801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.832934 (E_RNA) where: Base-Base interactions energy: -1708.098 where: short stacking energy: -730.668 Base-Backbone interact. energy: -3.709 local terms energy: -678.026177 where: bonds (distance) C4'-P energy: -108.002 bonds (distance) P-C4' energy: -112.090 flat angles C4'-P-C4' energy: -147.751 flat angles P-C4'-P energy: -99.556 tors. eta vs tors. theta energy: -210.627 Dist. restrs. and SS energy: 8.074 (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: 377 Temperature: 1.250000 Total energy: -2297.687574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.687574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.083531 (E_RNA) where: Base-Base interactions energy: -1626.929 where: short stacking energy: -696.027 Base-Backbone interact. energy: -2.977 local terms energy: -674.177777 where: bonds (distance) C4'-P energy: -122.706 bonds (distance) P-C4' energy: -101.399 flat angles C4'-P-C4' energy: -142.558 flat angles P-C4'-P energy: -92.785 tors. eta vs tors. theta energy: -214.730 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2342.572328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.572328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.341053 (E_RNA) where: Base-Base interactions energy: -1678.065 where: short stacking energy: -695.300 Base-Backbone interact. energy: -0.139 local terms energy: -672.137672 where: bonds (distance) C4'-P energy: -112.709 bonds (distance) P-C4' energy: -124.454 flat angles C4'-P-C4' energy: -138.538 flat angles P-C4'-P energy: -91.359 tors. eta vs tors. theta energy: -205.078 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -2075.740440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.740440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.749864 (E_RNA) where: Base-Base interactions energy: -1489.158 where: short stacking energy: -610.138 Base-Backbone interact. energy: 1.929 local terms energy: -594.520809 where: bonds (distance) C4'-P energy: -108.680 bonds (distance) P-C4' energy: -97.649 flat angles C4'-P-C4' energy: -128.367 flat angles P-C4'-P energy: -96.863 tors. eta vs tors. theta energy: -162.962 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2883.056060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.056060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.204743 (E_RNA) where: Base-Base interactions energy: -2035.697 where: short stacking energy: -871.706 Base-Backbone interact. energy: 0.399 local terms energy: -850.906422 where: bonds (distance) C4'-P energy: -147.207 bonds (distance) P-C4' energy: -156.898 flat angles C4'-P-C4' energy: -165.770 flat angles P-C4'-P energy: -116.174 tors. eta vs tors. theta energy: -264.858 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2857.452640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.452640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.146602 (E_RNA) where: Base-Base interactions energy: -2004.901 where: short stacking energy: -863.940 Base-Backbone interact. energy: -1.070 local terms energy: -858.175438 where: bonds (distance) C4'-P energy: -144.069 bonds (distance) P-C4' energy: -151.495 flat angles C4'-P-C4' energy: -173.717 flat angles P-C4'-P energy: -121.390 tors. eta vs tors. theta energy: -267.504 Dist. restrs. and SS energy: 6.694 (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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2712.607039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.607039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.216160 (E_RNA) where: Base-Base interactions energy: -1912.038 where: short stacking energy: -832.920 Base-Backbone interact. energy: -3.603 local terms energy: -802.575459 where: bonds (distance) C4'-P energy: -116.057 bonds (distance) P-C4' energy: -145.194 flat angles C4'-P-C4' energy: -172.767 flat angles P-C4'-P energy: -117.735 tors. eta vs tors. theta energy: -250.822 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2669.525868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.525868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.522594 (E_RNA) where: Base-Base interactions energy: -1897.420 where: short stacking energy: -818.843 Base-Backbone interact. energy: -1.664 local terms energy: -778.438526 where: bonds (distance) C4'-P energy: -121.782 bonds (distance) P-C4' energy: -137.599 flat angles C4'-P-C4' energy: -169.495 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -249.123 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2582.275856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.275856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.207450 (E_RNA) where: Base-Base interactions energy: -1833.193 where: short stacking energy: -766.836 Base-Backbone interact. energy: -1.301 local terms energy: -753.712916 where: bonds (distance) C4'-P energy: -138.136 bonds (distance) P-C4' energy: -141.937 flat angles C4'-P-C4' energy: -146.408 flat angles P-C4'-P energy: -96.941 tors. eta vs tors. theta energy: -230.290 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2545.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.179898 (E_RNA) where: Base-Base interactions energy: -1790.169 where: short stacking energy: -763.570 Base-Backbone interact. energy: 2.491 local terms energy: -762.501886 where: bonds (distance) C4'-P energy: -123.463 bonds (distance) P-C4' energy: -127.045 flat angles C4'-P-C4' energy: -166.441 flat angles P-C4'-P energy: -120.662 tors. eta vs tors. theta energy: -224.891 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2422.036637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.036637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.516470 (E_RNA) where: Base-Base interactions energy: -1706.491 where: short stacking energy: -710.453 Base-Backbone interact. energy: -1.643 local terms energy: -717.382751 where: bonds (distance) C4'-P energy: -122.454 bonds (distance) P-C4' energy: -144.191 flat angles C4'-P-C4' energy: -156.525 flat angles P-C4'-P energy: -74.762 tors. eta vs tors. theta energy: -219.451 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2351.808359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.808359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.374526 (E_RNA) where: Base-Base interactions energy: -1680.375 where: short stacking energy: -674.981 Base-Backbone interact. energy: -0.654 local terms energy: -677.345896 where: bonds (distance) C4'-P energy: -124.901 bonds (distance) P-C4' energy: -117.629 flat angles C4'-P-C4' energy: -134.635 flat angles P-C4'-P energy: -88.470 tors. eta vs tors. theta energy: -211.710 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2303.792422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.792422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.235073 (E_RNA) where: Base-Base interactions energy: -1613.412 where: short stacking energy: -686.930 Base-Backbone interact. energy: -2.700 local terms energy: -704.123699 where: bonds (distance) C4'-P energy: -112.522 bonds (distance) P-C4' energy: -128.414 flat angles C4'-P-C4' energy: -150.025 flat angles P-C4'-P energy: -105.325 tors. eta vs tors. theta energy: -207.837 Dist. restrs. and SS energy: 16.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -2094.822831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.822831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.873162 (E_RNA) where: Base-Base interactions energy: -1491.332 where: short stacking energy: -591.451 Base-Backbone interact. energy: -3.213 local terms energy: -611.327627 where: bonds (distance) C4'-P energy: -102.592 bonds (distance) P-C4' energy: -118.935 flat angles C4'-P-C4' energy: -135.142 flat angles P-C4'-P energy: -78.244 tors. eta vs tors. theta energy: -176.414 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2896.938568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.938568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.104088 (E_RNA) where: Base-Base interactions energy: -2083.766 where: short stacking energy: -888.242 Base-Backbone interact. energy: 1.775 local terms energy: -820.112971 where: bonds (distance) C4'-P energy: -142.289 bonds (distance) P-C4' energy: -136.263 flat angles C4'-P-C4' energy: -167.984 flat angles P-C4'-P energy: -112.073 tors. eta vs tors. theta energy: -261.504 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2846.687433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.687433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.504942 (E_RNA) where: Base-Base interactions energy: -1996.884 where: short stacking energy: -851.292 Base-Backbone interact. energy: -4.351 local terms energy: -852.270451 where: bonds (distance) C4'-P energy: -149.868 bonds (distance) P-C4' energy: -139.383 flat angles C4'-P-C4' energy: -178.202 flat angles P-C4'-P energy: -126.494 tors. eta vs tors. theta energy: -258.323 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2740.441401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.441401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.010864 (E_RNA) where: Base-Base interactions energy: -1916.157 where: short stacking energy: -835.939 Base-Backbone interact. energy: -1.840 local terms energy: -826.013921 where: bonds (distance) C4'-P energy: -135.736 bonds (distance) P-C4' energy: -145.947 flat angles C4'-P-C4' energy: -170.200 flat angles P-C4'-P energy: -114.195 tors. eta vs tors. theta energy: -259.937 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2697.389199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.389199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.810530 (E_RNA) where: Base-Base interactions energy: -1883.205 where: short stacking energy: -811.224 Base-Backbone interact. energy: -0.397 local terms energy: -820.208641 where: bonds (distance) C4'-P energy: -141.964 bonds (distance) P-C4' energy: -149.013 flat angles C4'-P-C4' energy: -166.489 flat angles P-C4'-P energy: -111.591 tors. eta vs tors. theta energy: -251.152 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2536.385514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.385514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.540321 (E_RNA) where: Base-Base interactions energy: -1804.116 where: short stacking energy: -753.618 Base-Backbone interact. energy: -3.725 local terms energy: -734.699839 where: bonds (distance) C4'-P energy: -117.905 bonds (distance) P-C4' energy: -128.678 flat angles C4'-P-C4' energy: -147.492 flat angles P-C4'-P energy: -117.330 tors. eta vs tors. theta energy: -223.295 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: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2494.750885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.750885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.222092 (E_RNA) where: Base-Base interactions energy: -1784.599 where: short stacking energy: -746.674 Base-Backbone interact. energy: -2.219 local terms energy: -709.404184 where: bonds (distance) C4'-P energy: -124.588 bonds (distance) P-C4' energy: -113.252 flat angles C4'-P-C4' energy: -153.510 flat angles P-C4'-P energy: -86.005 tors. eta vs tors. theta energy: -232.049 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2387.870515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.870515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.455239 (E_RNA) where: Base-Base interactions energy: -1717.946 where: short stacking energy: -713.841 Base-Backbone interact. energy: -0.696 local terms energy: -674.812636 where: bonds (distance) C4'-P energy: -117.461 bonds (distance) P-C4' energy: -107.995 flat angles C4'-P-C4' energy: -145.354 flat angles P-C4'-P energy: -97.525 tors. eta vs tors. theta energy: -206.478 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2297.447858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.447858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.050609 (E_RNA) where: Base-Base interactions energy: -1623.434 where: short stacking energy: -692.514 Base-Backbone interact. energy: -1.128 local terms energy: -676.488573 where: bonds (distance) C4'-P energy: -106.589 bonds (distance) P-C4' energy: -123.189 flat angles C4'-P-C4' energy: -141.358 flat angles P-C4'-P energy: -103.692 tors. eta vs tors. theta energy: -201.661 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2270.390806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.390806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.852752 (E_RNA) where: Base-Base interactions energy: -1634.502 where: short stacking energy: -663.987 Base-Backbone interact. energy: -0.175 local terms energy: -643.174875 where: bonds (distance) C4'-P energy: -116.081 bonds (distance) P-C4' energy: -96.643 flat angles C4'-P-C4' energy: -145.887 flat angles P-C4'-P energy: -92.307 tors. eta vs tors. theta energy: -192.257 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -2175.642863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.642863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.982874 (E_RNA) where: Base-Base interactions energy: -1564.278 where: short stacking energy: -640.231 Base-Backbone interact. energy: 0.572 local terms energy: -615.276697 where: bonds (distance) C4'-P energy: -105.673 bonds (distance) P-C4' energy: -113.696 flat angles C4'-P-C4' energy: -125.632 flat angles P-C4'-P energy: -92.836 tors. eta vs tors. theta energy: -177.440 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2899.098254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.098254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.019224 (E_RNA) where: Base-Base interactions energy: -2039.500 where: short stacking energy: -879.272 Base-Backbone interact. energy: -2.184 local terms energy: -861.334499 where: bonds (distance) C4'-P energy: -144.981 bonds (distance) P-C4' energy: -147.859 flat angles C4'-P-C4' energy: -175.657 flat angles P-C4'-P energy: -127.181 tors. eta vs tors. theta energy: -265.656 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2788.099182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.099182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.757358 (E_RNA) where: Base-Base interactions energy: -1954.106 where: short stacking energy: -826.805 Base-Backbone interact. energy: 0.571 local terms energy: -840.222163 where: bonds (distance) C4'-P energy: -144.079 bonds (distance) P-C4' energy: -137.917 flat angles C4'-P-C4' energy: -187.841 flat angles P-C4'-P energy: -116.780 tors. eta vs tors. theta energy: -253.605 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2740.212827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.212827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.194742 (E_RNA) where: Base-Base interactions energy: -1920.802 where: short stacking energy: -832.557 Base-Backbone interact. energy: -0.940 local terms energy: -820.453305 where: bonds (distance) C4'-P energy: -133.790 bonds (distance) P-C4' energy: -145.122 flat angles C4'-P-C4' energy: -167.601 flat angles P-C4'-P energy: -117.358 tors. eta vs tors. theta energy: -256.583 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2688.755967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.755967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.005134 (E_RNA) where: Base-Base interactions energy: -1903.923 where: short stacking energy: -820.893 Base-Backbone interact. energy: -1.649 local terms energy: -790.432854 where: bonds (distance) C4'-P energy: -130.280 bonds (distance) P-C4' energy: -142.711 flat angles C4'-P-C4' energy: -155.888 flat angles P-C4'-P energy: -110.597 tors. eta vs tors. theta energy: -250.956 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: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2591.305870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.305870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.346797 (E_RNA) where: Base-Base interactions energy: -1852.759 where: short stacking energy: -790.182 Base-Backbone interact. energy: -2.119 local terms energy: -738.469016 where: bonds (distance) C4'-P energy: -100.625 bonds (distance) P-C4' energy: -123.940 flat angles C4'-P-C4' energy: -157.049 flat angles P-C4'-P energy: -107.178 tors. eta vs tors. theta energy: -249.677 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2497.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.881539 (E_RNA) where: Base-Base interactions energy: -1781.595 where: short stacking energy: -751.446 Base-Backbone interact. energy: -0.293 local terms energy: -719.993609 where: bonds (distance) C4'-P energy: -113.984 bonds (distance) P-C4' energy: -127.348 flat angles C4'-P-C4' energy: -158.055 flat angles P-C4'-P energy: -97.972 tors. eta vs tors. theta energy: -222.635 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2405.807071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.807071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.687917 (E_RNA) where: Base-Base interactions energy: -1717.112 where: short stacking energy: -702.105 Base-Backbone interact. energy: 1.291 local terms energy: -695.867301 where: bonds (distance) C4'-P energy: -112.536 bonds (distance) P-C4' energy: -116.440 flat angles C4'-P-C4' energy: -153.252 flat angles P-C4'-P energy: -104.432 tors. eta vs tors. theta energy: -209.207 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2271.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.686377 (E_RNA) where: Base-Base interactions energy: -1587.520 where: short stacking energy: -646.751 Base-Backbone interact. energy: 0.355 local terms energy: -689.521392 where: bonds (distance) C4'-P energy: -128.995 bonds (distance) P-C4' energy: -127.777 flat angles C4'-P-C4' energy: -149.933 flat angles P-C4'-P energy: -95.078 tors. eta vs tors. theta energy: -187.738 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2264.527911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.527911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.617702 (E_RNA) where: Base-Base interactions energy: -1599.210 where: short stacking energy: -657.407 Base-Backbone interact. energy: -1.636 local terms energy: -669.771868 where: bonds (distance) C4'-P energy: -111.514 bonds (distance) P-C4' energy: -122.309 flat angles C4'-P-C4' energy: -145.284 flat angles P-C4'-P energy: -85.298 tors. eta vs tors. theta energy: -205.368 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -2198.191355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.191355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.557686 (E_RNA) where: Base-Base interactions energy: -1579.446 where: short stacking energy: -621.067 Base-Backbone interact. energy: -1.457 local terms energy: -620.653954 where: bonds (distance) C4'-P energy: -116.612 bonds (distance) P-C4' energy: -94.666 flat angles C4'-P-C4' energy: -132.722 flat angles P-C4'-P energy: -86.624 tors. eta vs tors. theta energy: -190.029 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2875.385894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.385894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.670186 (E_RNA) where: Base-Base interactions energy: -2035.127 where: short stacking energy: -859.070 Base-Backbone interact. energy: -3.298 local terms energy: -840.244864 where: bonds (distance) C4'-P energy: -134.080 bonds (distance) P-C4' energy: -148.597 flat angles C4'-P-C4' energy: -174.144 flat angles P-C4'-P energy: -120.450 tors. eta vs tors. theta energy: -262.974 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: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2822.915677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.915677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.210586 (E_RNA) where: Base-Base interactions energy: -2006.588 where: short stacking energy: -871.661 Base-Backbone interact. energy: 1.809 local terms energy: -824.431893 where: bonds (distance) C4'-P energy: -132.277 bonds (distance) P-C4' energy: -143.270 flat angles C4'-P-C4' energy: -168.272 flat angles P-C4'-P energy: -122.525 tors. eta vs tors. theta energy: -258.088 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: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2734.469586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.469586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.735348 (E_RNA) where: Base-Base interactions energy: -1934.498 where: short stacking energy: -848.250 Base-Backbone interact. energy: -2.034 local terms energy: -801.203044 where: bonds (distance) C4'-P energy: -151.938 bonds (distance) P-C4' energy: -114.994 flat angles C4'-P-C4' energy: -162.480 flat angles P-C4'-P energy: -118.789 tors. eta vs tors. theta energy: -253.002 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2672.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.986711 (E_RNA) where: Base-Base interactions energy: -1912.210 where: short stacking energy: -808.575 Base-Backbone interact. energy: -2.705 local terms energy: -766.071893 where: bonds (distance) C4'-P energy: -129.519 bonds (distance) P-C4' energy: -135.266 flat angles C4'-P-C4' energy: -160.265 flat angles P-C4'-P energy: -89.952 tors. eta vs tors. theta energy: -251.071 Dist. restrs. and SS energy: 8.471 (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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2580.772818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.772818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.924987 (E_RNA) where: Base-Base interactions energy: -1822.215 where: short stacking energy: -767.673 Base-Backbone interact. energy: 1.308 local terms energy: -763.018232 where: bonds (distance) C4'-P energy: -127.836 bonds (distance) P-C4' energy: -129.106 flat angles C4'-P-C4' energy: -160.391 flat angles P-C4'-P energy: -110.780 tors. eta vs tors. theta energy: -234.905 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2488.761198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.761198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.994993 (E_RNA) where: Base-Base interactions energy: -1773.926 where: short stacking energy: -713.708 Base-Backbone interact. energy: -1.681 local terms energy: -717.387863 where: bonds (distance) C4'-P energy: -120.496 bonds (distance) P-C4' energy: -135.398 flat angles C4'-P-C4' energy: -160.872 flat angles P-C4'-P energy: -88.241 tors. eta vs tors. theta energy: -212.381 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2375.304869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.304869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.015967 (E_RNA) where: Base-Base interactions energy: -1695.958 where: short stacking energy: -696.046 Base-Backbone interact. energy: 4.419 local terms energy: -690.476679 where: bonds (distance) C4'-P energy: -106.192 bonds (distance) P-C4' energy: -100.034 flat angles C4'-P-C4' energy: -153.294 flat angles P-C4'-P energy: -114.745 tors. eta vs tors. theta energy: -216.211 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2299.223340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.223340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.045730 (E_RNA) where: Base-Base interactions energy: -1626.570 where: short stacking energy: -686.198 Base-Backbone interact. energy: -0.568 local terms energy: -674.906992 where: bonds (distance) C4'-P energy: -104.866 bonds (distance) P-C4' energy: -121.474 flat angles C4'-P-C4' energy: -144.513 flat angles P-C4'-P energy: -80.774 tors. eta vs tors. theta energy: -223.281 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -2201.192999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.192999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.759109 (E_RNA) where: Base-Base interactions energy: -1566.029 where: short stacking energy: -670.273 Base-Backbone interact. energy: -1.623 local terms energy: -639.106821 where: bonds (distance) C4'-P energy: -116.492 bonds (distance) P-C4' energy: -123.478 flat angles C4'-P-C4' energy: -125.728 flat angles P-C4'-P energy: -90.828 tors. eta vs tors. theta energy: -182.580 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -2127.468631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.468631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.212497 (E_RNA) where: Base-Base interactions energy: -1508.138 where: short stacking energy: -611.944 Base-Backbone interact. energy: -2.318 local terms energy: -620.756421 where: bonds (distance) C4'-P energy: -82.587 bonds (distance) P-C4' energy: -123.768 flat angles C4'-P-C4' energy: -137.169 flat angles P-C4'-P energy: -86.646 tors. eta vs tors. theta energy: -190.587 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2924.732180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.732180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.392485 (E_RNA) where: Base-Base interactions energy: -2059.122 where: short stacking energy: -893.514 Base-Backbone interact. energy: -0.981 local terms energy: -869.289016 where: bonds (distance) C4'-P energy: -149.481 bonds (distance) P-C4' energy: -153.982 flat angles C4'-P-C4' energy: -181.465 flat angles P-C4'-P energy: -120.306 tors. eta vs tors. theta energy: -264.056 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2827.258782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.258782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.780733 (E_RNA) where: Base-Base interactions energy: -2001.450 where: short stacking energy: -879.070 Base-Backbone interact. energy: -0.885 local terms energy: -831.445416 where: bonds (distance) C4'-P energy: -136.675 bonds (distance) P-C4' energy: -118.754 flat angles C4'-P-C4' energy: -181.930 flat angles P-C4'-P energy: -128.813 tors. eta vs tors. theta energy: -265.274 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2738.694159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.694159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.877640 (E_RNA) where: Base-Base interactions energy: -1934.666 where: short stacking energy: -839.131 Base-Backbone interact. energy: -2.555 local terms energy: -806.656475 where: bonds (distance) C4'-P energy: -132.560 bonds (distance) P-C4' energy: -145.495 flat angles C4'-P-C4' energy: -171.946 flat angles P-C4'-P energy: -99.119 tors. eta vs tors. theta energy: -257.537 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2650.433432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.433432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.787823 (E_RNA) where: Base-Base interactions energy: -1873.087 where: short stacking energy: -798.975 Base-Backbone interact. energy: -3.519 local terms energy: -780.182286 where: bonds (distance) C4'-P energy: -145.394 bonds (distance) P-C4' energy: -124.828 flat angles C4'-P-C4' energy: -157.698 flat angles P-C4'-P energy: -96.298 tors. eta vs tors. theta energy: -255.964 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2621.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.756828 (E_RNA) where: Base-Base interactions energy: -1830.760 where: short stacking energy: -791.312 Base-Backbone interact. energy: -2.817 local terms energy: -790.179616 where: bonds (distance) C4'-P energy: -133.432 bonds (distance) P-C4' energy: -143.294 flat angles C4'-P-C4' energy: -159.392 flat angles P-C4'-P energy: -112.229 tors. eta vs tors. theta energy: -241.832 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2510.341797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.341797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.881934 (E_RNA) where: Base-Base interactions energy: -1803.110 where: short stacking energy: -746.219 Base-Backbone interact. energy: 0.266 local terms energy: -713.038038 where: bonds (distance) C4'-P energy: -118.206 bonds (distance) P-C4' energy: -125.071 flat angles C4'-P-C4' energy: -155.660 flat angles P-C4'-P energy: -95.759 tors. eta vs tors. theta energy: -218.342 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2425.778591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.778591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.573750 (E_RNA) where: Base-Base interactions energy: -1706.257 where: short stacking energy: -733.921 Base-Backbone interact. energy: -0.936 local terms energy: -722.381642 where: bonds (distance) C4'-P energy: -130.229 bonds (distance) P-C4' energy: -130.244 flat angles C4'-P-C4' energy: -146.348 flat angles P-C4'-P energy: -100.132 tors. eta vs tors. theta energy: -215.428 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2331.004559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.004559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.715137 (E_RNA) where: Base-Base interactions energy: -1655.403 where: short stacking energy: -689.576 Base-Backbone interact. energy: -1.591 local terms energy: -676.721467 where: bonds (distance) C4'-P energy: -113.012 bonds (distance) P-C4' energy: -116.015 flat angles C4'-P-C4' energy: -156.998 flat angles P-C4'-P energy: -85.443 tors. eta vs tors. theta energy: -205.254 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2192.443922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.443922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.264514 (E_RNA) where: Base-Base interactions energy: -1549.295 where: short stacking energy: -625.833 Base-Backbone interact. energy: 2.699 local terms energy: -650.667636 where: bonds (distance) C4'-P energy: -125.577 bonds (distance) P-C4' energy: -126.370 flat angles C4'-P-C4' energy: -145.834 flat angles P-C4'-P energy: -68.219 tors. eta vs tors. theta energy: -184.668 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: 382 Temperature: 1.350000 Total energy: -2145.803950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.803950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.896156 (E_RNA) where: Base-Base interactions energy: -1502.601 where: short stacking energy: -614.865 Base-Backbone interact. energy: 2.130 local terms energy: -650.425228 where: bonds (distance) C4'-P energy: -132.907 bonds (distance) P-C4' energy: -114.217 flat angles C4'-P-C4' energy: -141.638 flat angles P-C4'-P energy: -80.101 tors. eta vs tors. theta energy: -181.563 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2880.308211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.308211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.826415 (E_RNA) where: Base-Base interactions energy: -2020.941 where: short stacking energy: -857.853 Base-Backbone interact. energy: -4.670 local terms energy: -859.215622 where: bonds (distance) C4'-P energy: -153.242 bonds (distance) P-C4' energy: -144.899 flat angles C4'-P-C4' energy: -174.571 flat angles P-C4'-P energy: -121.319 tors. eta vs tors. theta energy: -265.183 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: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2825.971280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.971280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.852475 (E_RNA) where: Base-Base interactions energy: -1974.241 where: short stacking energy: -866.673 Base-Backbone interact. energy: -1.053 local terms energy: -855.558494 where: bonds (distance) C4'-P energy: -146.963 bonds (distance) P-C4' energy: -149.303 flat angles C4'-P-C4' energy: -174.665 flat angles P-C4'-P energy: -121.123 tors. eta vs tors. theta energy: -263.504 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2729.500939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.500939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.352727 (E_RNA) where: Base-Base interactions energy: -1918.817 where: short stacking energy: -815.776 Base-Backbone interact. energy: -4.302 local terms energy: -810.233363 where: bonds (distance) C4'-P energy: -149.541 bonds (distance) P-C4' energy: -142.757 flat angles C4'-P-C4' energy: -157.436 flat angles P-C4'-P energy: -110.548 tors. eta vs tors. theta energy: -249.951 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2680.793722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.793722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.611158 (E_RNA) where: Base-Base interactions energy: -1905.763 where: short stacking energy: -807.863 Base-Backbone interact. energy: 1.463 local terms energy: -783.310630 where: bonds (distance) C4'-P energy: -134.374 bonds (distance) P-C4' energy: -132.164 flat angles C4'-P-C4' energy: -165.175 flat angles P-C4'-P energy: -107.319 tors. eta vs tors. theta energy: -244.279 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2658.776869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.263454 (E_RNA) where: Base-Base interactions energy: -1892.898 where: short stacking energy: -806.226 Base-Backbone interact. energy: 0.733 local terms energy: -769.098884 where: bonds (distance) C4'-P energy: -136.982 bonds (distance) P-C4' energy: -128.812 flat angles C4'-P-C4' energy: -165.708 flat angles P-C4'-P energy: -99.170 tors. eta vs tors. theta energy: -238.428 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2455.023221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.023221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.911663 (E_RNA) where: Base-Base interactions energy: -1743.232 where: short stacking energy: -751.387 Base-Backbone interact. energy: 1.087 local terms energy: -715.767066 where: bonds (distance) C4'-P energy: -111.181 bonds (distance) P-C4' energy: -122.491 flat angles C4'-P-C4' energy: -153.325 flat angles P-C4'-P energy: -98.381 tors. eta vs tors. theta energy: -230.389 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2458.684491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.684491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.811170 (E_RNA) where: Base-Base interactions energy: -1754.374 where: short stacking energy: -742.645 Base-Backbone interact. energy: -4.814 local terms energy: -703.622767 where: bonds (distance) C4'-P energy: -128.346 bonds (distance) P-C4' energy: -112.994 flat angles C4'-P-C4' energy: -154.859 flat angles P-C4'-P energy: -89.610 tors. eta vs tors. theta energy: -217.813 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2313.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.175774 (E_RNA) where: Base-Base interactions energy: -1624.565 where: short stacking energy: -673.349 Base-Backbone interact. energy: 0.637 local terms energy: -693.247801 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -123.643 flat angles C4'-P-C4' energy: -137.155 flat angles P-C4'-P energy: -100.027 tors. eta vs tors. theta energy: -212.815 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2277.633637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.633637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.744262 (E_RNA) where: Base-Base interactions energy: -1640.221 where: short stacking energy: -679.708 Base-Backbone interact. energy: 0.475 local terms energy: -640.998096 where: bonds (distance) C4'-P energy: -108.086 bonds (distance) P-C4' energy: -121.147 flat angles C4'-P-C4' energy: -133.287 flat angles P-C4'-P energy: -81.174 tors. eta vs tors. theta energy: -197.305 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -2114.172035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.172035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.050460 (E_RNA) where: Base-Base interactions energy: -1527.114 where: short stacking energy: -624.461 Base-Backbone interact. energy: 1.572 local terms energy: -594.509129 where: bonds (distance) C4'-P energy: -93.350 bonds (distance) P-C4' energy: -120.560 flat angles C4'-P-C4' energy: -124.533 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -176.294 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2869.441458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.441458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.971798 (E_RNA) where: Base-Base interactions energy: -2020.983 where: short stacking energy: -865.626 Base-Backbone interact. energy: -2.070 local terms energy: -850.919018 where: bonds (distance) C4'-P energy: -152.991 bonds (distance) P-C4' energy: -149.594 flat angles C4'-P-C4' energy: -175.668 flat angles P-C4'-P energy: -114.071 tors. eta vs tors. theta energy: -258.595 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2827.003251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.003251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.814176 (E_RNA) where: Base-Base interactions energy: -1974.978 where: short stacking energy: -855.868 Base-Backbone interact. energy: -0.037 local terms energy: -857.799479 where: bonds (distance) C4'-P energy: -153.713 bonds (distance) P-C4' energy: -142.735 flat angles C4'-P-C4' energy: -176.602 flat angles P-C4'-P energy: -119.391 tors. eta vs tors. theta energy: -265.360 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2749.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.556207 (E_RNA) where: Base-Base interactions energy: -1960.539 where: short stacking energy: -851.267 Base-Backbone interact. energy: -2.817 local terms energy: -789.199819 where: bonds (distance) C4'-P energy: -123.683 bonds (distance) P-C4' energy: -138.704 flat angles C4'-P-C4' energy: -163.810 flat angles P-C4'-P energy: -107.644 tors. eta vs tors. theta energy: -255.360 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2687.616234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.616234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.228114 (E_RNA) where: Base-Base interactions energy: -1914.093 where: short stacking energy: -829.061 Base-Backbone interact. energy: 2.958 local terms energy: -782.093032 where: bonds (distance) C4'-P energy: -120.947 bonds (distance) P-C4' energy: -135.527 flat angles C4'-P-C4' energy: -169.843 flat angles P-C4'-P energy: -106.839 tors. eta vs tors. theta energy: -248.937 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2620.390031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.390031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.065398 (E_RNA) where: Base-Base interactions energy: -1858.293 where: short stacking energy: -778.654 Base-Backbone interact. energy: -0.845 local terms energy: -763.927717 where: bonds (distance) C4'-P energy: -132.921 bonds (distance) P-C4' energy: -124.905 flat angles C4'-P-C4' energy: -160.139 flat angles P-C4'-P energy: -109.475 tors. eta vs tors. theta energy: -236.489 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2449.906804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.906804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.005376 (E_RNA) where: Base-Base interactions energy: -1719.232 where: short stacking energy: -742.865 Base-Backbone interact. energy: -2.458 local terms energy: -731.315773 where: bonds (distance) C4'-P energy: -125.181 bonds (distance) P-C4' energy: -124.799 flat angles C4'-P-C4' energy: -159.922 flat angles P-C4'-P energy: -95.728 tors. eta vs tors. theta energy: -225.686 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2468.747884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.747884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.332481 (E_RNA) where: Base-Base interactions energy: -1730.152 where: short stacking energy: -725.587 Base-Backbone interact. energy: 1.202 local terms energy: -747.382201 where: bonds (distance) C4'-P energy: -134.159 bonds (distance) P-C4' energy: -122.544 flat angles C4'-P-C4' energy: -152.570 flat angles P-C4'-P energy: -111.286 tors. eta vs tors. theta energy: -226.824 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2352.589317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.589317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.472445 (E_RNA) where: Base-Base interactions energy: -1684.353 where: short stacking energy: -725.350 Base-Backbone interact. energy: -0.131 local terms energy: -672.988458 where: bonds (distance) C4'-P energy: -111.275 bonds (distance) P-C4' energy: -114.645 flat angles C4'-P-C4' energy: -132.092 flat angles P-C4'-P energy: -96.959 tors. eta vs tors. theta energy: -218.016 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -2226.475138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.475138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.949492 (E_RNA) where: Base-Base interactions energy: -1558.558 where: short stacking energy: -643.110 Base-Backbone interact. energy: -0.566 local terms energy: -671.825152 where: bonds (distance) C4'-P energy: -124.071 bonds (distance) P-C4' energy: -116.635 flat angles C4'-P-C4' energy: -150.668 flat angles P-C4'-P energy: -86.197 tors. eta vs tors. theta energy: -194.254 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: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -2105.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.391641 (E_RNA) where: Base-Base interactions energy: -1499.772 where: short stacking energy: -615.942 Base-Backbone interact. energy: -0.568 local terms energy: -610.051728 where: bonds (distance) C4'-P energy: -104.750 bonds (distance) P-C4' energy: -131.340 flat angles C4'-P-C4' energy: -138.383 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -173.118 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2887.258442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.258442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.742478 (E_RNA) where: Base-Base interactions energy: -2041.729 where: short stacking energy: -862.305 Base-Backbone interact. energy: -2.653 local terms energy: -846.360349 where: bonds (distance) C4'-P energy: -144.755 bonds (distance) P-C4' energy: -156.045 flat angles C4'-P-C4' energy: -170.717 flat angles P-C4'-P energy: -122.680 tors. eta vs tors. theta energy: -252.163 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2810.028220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.156522 (E_RNA) where: Base-Base interactions energy: -1960.869 where: short stacking energy: -847.087 Base-Backbone interact. energy: -0.761 local terms energy: -852.526238 where: bonds (distance) C4'-P energy: -143.089 bonds (distance) P-C4' energy: -153.182 flat angles C4'-P-C4' energy: -172.541 flat angles P-C4'-P energy: -120.617 tors. eta vs tors. theta energy: -263.096 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: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2782.193496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.193496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.391241 (E_RNA) where: Base-Base interactions energy: -1975.471 where: short stacking energy: -838.083 Base-Backbone interact. energy: -3.456 local terms energy: -805.464352 where: bonds (distance) C4'-P energy: -129.042 bonds (distance) P-C4' energy: -138.668 flat angles C4'-P-C4' energy: -173.745 flat angles P-C4'-P energy: -109.375 tors. eta vs tors. theta energy: -254.635 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2679.655877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.655877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.230616 (E_RNA) where: Base-Base interactions energy: -1896.665 where: short stacking energy: -803.638 Base-Backbone interact. energy: -0.723 local terms energy: -788.843114 where: bonds (distance) C4'-P energy: -139.743 bonds (distance) P-C4' energy: -127.958 flat angles C4'-P-C4' energy: -160.448 flat angles P-C4'-P energy: -115.649 tors. eta vs tors. theta energy: -245.046 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: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2620.225637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.225637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.873346 (E_RNA) where: Base-Base interactions energy: -1858.084 where: short stacking energy: -791.951 Base-Backbone interact. energy: -2.333 local terms energy: -763.456122 where: bonds (distance) C4'-P energy: -141.753 bonds (distance) P-C4' energy: -139.529 flat angles C4'-P-C4' energy: -153.557 flat angles P-C4'-P energy: -98.806 tors. eta vs tors. theta energy: -229.812 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2477.826131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.826131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.518848 (E_RNA) where: Base-Base interactions energy: -1760.685 where: short stacking energy: -735.585 Base-Backbone interact. energy: -4.498 local terms energy: -716.336097 where: bonds (distance) C4'-P energy: -131.558 bonds (distance) P-C4' energy: -130.598 flat angles C4'-P-C4' energy: -138.938 flat angles P-C4'-P energy: -103.189 tors. eta vs tors. theta energy: -212.054 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2404.496708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.496708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.509432 (E_RNA) where: Base-Base interactions energy: -1713.283 where: short stacking energy: -713.158 Base-Backbone interact. energy: -0.218 local terms energy: -696.009032 where: bonds (distance) C4'-P energy: -102.079 bonds (distance) P-C4' energy: -130.275 flat angles C4'-P-C4' energy: -159.678 flat angles P-C4'-P energy: -89.332 tors. eta vs tors. theta energy: -214.645 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2359.737066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.737066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.357897 (E_RNA) where: Base-Base interactions energy: -1671.839 where: short stacking energy: -715.421 Base-Backbone interact. energy: 0.015 local terms energy: -691.532999 where: bonds (distance) C4'-P energy: -114.009 bonds (distance) P-C4' energy: -109.582 flat angles C4'-P-C4' energy: -145.397 flat angles P-C4'-P energy: -102.705 tors. eta vs tors. theta energy: -219.839 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2240.287847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.287847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.294857 (E_RNA) where: Base-Base interactions energy: -1562.406 where: short stacking energy: -669.031 Base-Backbone interact. energy: -2.130 local terms energy: -679.758912 where: bonds (distance) C4'-P energy: -111.714 bonds (distance) P-C4' energy: -114.231 flat angles C4'-P-C4' energy: -144.674 flat angles P-C4'-P energy: -106.668 tors. eta vs tors. theta energy: -202.472 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -2116.350488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.350488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.428958 (E_RNA) where: Base-Base interactions energy: -1516.993 where: short stacking energy: -635.084 Base-Backbone interact. energy: 3.233 local terms energy: -608.669201 where: bonds (distance) C4'-P energy: -85.790 bonds (distance) P-C4' energy: -124.212 flat angles C4'-P-C4' energy: -134.985 flat angles P-C4'-P energy: -90.578 tors. eta vs tors. theta energy: -173.104 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2866.171204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.171204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.767896 (E_RNA) where: Base-Base interactions energy: -2022.718 where: short stacking energy: -864.439 Base-Backbone interact. energy: -2.530 local terms energy: -842.519808 where: bonds (distance) C4'-P energy: -140.460 bonds (distance) P-C4' energy: -139.872 flat angles C4'-P-C4' energy: -189.616 flat angles P-C4'-P energy: -111.455 tors. eta vs tors. theta energy: -261.117 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2839.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.714862 (E_RNA) where: Base-Base interactions energy: -1997.682 where: short stacking energy: -833.776 Base-Backbone interact. energy: -1.854 local terms energy: -842.178986 where: bonds (distance) C4'-P energy: -145.109 bonds (distance) P-C4' energy: -152.153 flat angles C4'-P-C4' energy: -173.022 flat angles P-C4'-P energy: -111.426 tors. eta vs tors. theta energy: -260.468 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2751.256781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.256781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.868984 (E_RNA) where: Base-Base interactions energy: -1942.716 where: short stacking energy: -813.067 Base-Backbone interact. energy: -3.199 local terms energy: -807.954035 where: bonds (distance) C4'-P energy: -143.840 bonds (distance) P-C4' energy: -139.313 flat angles C4'-P-C4' energy: -164.495 flat angles P-C4'-P energy: -113.555 tors. eta vs tors. theta energy: -246.751 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2672.760284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.760284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.301773 (E_RNA) where: Base-Base interactions energy: -1896.087 where: short stacking energy: -802.484 Base-Backbone interact. energy: -1.817 local terms energy: -781.398025 where: bonds (distance) C4'-P energy: -138.905 bonds (distance) P-C4' energy: -126.048 flat angles C4'-P-C4' energy: -156.179 flat angles P-C4'-P energy: -116.700 tors. eta vs tors. theta energy: -243.566 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2637.861836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.745480 (E_RNA) where: Base-Base interactions energy: -1857.534 where: short stacking energy: -792.858 Base-Backbone interact. energy: -1.591 local terms energy: -782.620973 where: bonds (distance) C4'-P energy: -141.324 bonds (distance) P-C4' energy: -139.463 flat angles C4'-P-C4' energy: -161.215 flat angles P-C4'-P energy: -101.013 tors. eta vs tors. theta energy: -239.606 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2523.216721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.216721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.609142 (E_RNA) where: Base-Base interactions energy: -1774.569 where: short stacking energy: -760.054 Base-Backbone interact. energy: -3.173 local terms energy: -748.866513 where: bonds (distance) C4'-P energy: -127.359 bonds (distance) P-C4' energy: -142.630 flat angles C4'-P-C4' energy: -157.214 flat angles P-C4'-P energy: -93.360 tors. eta vs tors. theta energy: -228.304 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2432.511992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.511992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.258351 (E_RNA) where: Base-Base interactions energy: -1738.756 where: short stacking energy: -741.796 Base-Backbone interact. energy: -0.244 local terms energy: -698.258633 where: bonds (distance) C4'-P energy: -107.194 bonds (distance) P-C4' energy: -129.510 flat angles C4'-P-C4' energy: -157.691 flat angles P-C4'-P energy: -86.729 tors. eta vs tors. theta energy: -217.135 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2355.501964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.501964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.544453 (E_RNA) where: Base-Base interactions energy: -1684.739 where: short stacking energy: -696.509 Base-Backbone interact. energy: -1.681 local terms energy: -672.123899 where: bonds (distance) C4'-P energy: -118.501 bonds (distance) P-C4' energy: -117.368 flat angles C4'-P-C4' energy: -145.164 flat angles P-C4'-P energy: -91.309 tors. eta vs tors. theta energy: -199.781 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -2259.879837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.879837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.315286 (E_RNA) where: Base-Base interactions energy: -1612.332 where: short stacking energy: -664.604 Base-Backbone interact. energy: 1.258 local terms energy: -652.241879 where: bonds (distance) C4'-P energy: -111.551 bonds (distance) P-C4' energy: -121.177 flat angles C4'-P-C4' energy: -137.264 flat angles P-C4'-P energy: -82.988 tors. eta vs tors. theta energy: -199.262 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -2115.628512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.628512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.424297 (E_RNA) where: Base-Base interactions energy: -1485.512 where: short stacking energy: -620.579 Base-Backbone interact. energy: -1.354 local terms energy: -634.558265 where: bonds (distance) C4'-P energy: -107.459 bonds (distance) P-C4' energy: -116.293 flat angles C4'-P-C4' energy: -137.435 flat angles P-C4'-P energy: -90.686 tors. eta vs tors. theta energy: -182.686 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2856.673087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.673087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.611171 (E_RNA) where: Base-Base interactions energy: -2000.465 where: short stacking energy: -883.126 Base-Backbone interact. energy: -3.792 local terms energy: -854.353966 where: bonds (distance) C4'-P energy: -143.557 bonds (distance) P-C4' energy: -136.062 flat angles C4'-P-C4' energy: -191.785 flat angles P-C4'-P energy: -122.382 tors. eta vs tors. theta energy: -260.567 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2821.296715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.296715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.899168 (E_RNA) where: Base-Base interactions energy: -1984.778 where: short stacking energy: -854.483 Base-Backbone interact. energy: -2.639 local terms energy: -836.481845 where: bonds (distance) C4'-P energy: -140.813 bonds (distance) P-C4' energy: -151.932 flat angles C4'-P-C4' energy: -180.546 flat angles P-C4'-P energy: -104.849 tors. eta vs tors. theta energy: -258.341 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2729.575051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.778577 (E_RNA) where: Base-Base interactions energy: -1942.845 where: short stacking energy: -835.161 Base-Backbone interact. energy: -2.556 local terms energy: -786.376768 where: bonds (distance) C4'-P energy: -130.964 bonds (distance) P-C4' energy: -136.437 flat angles C4'-P-C4' energy: -166.329 flat angles P-C4'-P energy: -100.755 tors. eta vs tors. theta energy: -251.892 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2631.970608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.970608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.347583 (E_RNA) where: Base-Base interactions energy: -1853.822 where: short stacking energy: -797.512 Base-Backbone interact. energy: -1.504 local terms energy: -780.022211 where: bonds (distance) C4'-P energy: -148.845 bonds (distance) P-C4' energy: -137.037 flat angles C4'-P-C4' energy: -157.838 flat angles P-C4'-P energy: -97.672 tors. eta vs tors. theta energy: -238.631 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2593.912539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.912539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.758441 (E_RNA) where: Base-Base interactions energy: -1824.309 where: short stacking energy: -769.836 Base-Backbone interact. energy: -2.976 local terms energy: -773.473084 where: bonds (distance) C4'-P energy: -129.288 bonds (distance) P-C4' energy: -135.947 flat angles C4'-P-C4' energy: -164.447 flat angles P-C4'-P energy: -107.540 tors. eta vs tors. theta energy: -236.251 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2519.455546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.455546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.774284 (E_RNA) where: Base-Base interactions energy: -1785.872 where: short stacking energy: -750.557 Base-Backbone interact. energy: -0.521 local terms energy: -738.381334 where: bonds (distance) C4'-P energy: -121.109 bonds (distance) P-C4' energy: -127.408 flat angles C4'-P-C4' energy: -159.725 flat angles P-C4'-P energy: -96.849 tors. eta vs tors. theta energy: -233.290 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2419.126318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.126318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.348225 (E_RNA) where: Base-Base interactions energy: -1705.356 where: short stacking energy: -711.425 Base-Backbone interact. energy: 2.092 local terms energy: -719.084705 where: bonds (distance) C4'-P energy: -115.084 bonds (distance) P-C4' energy: -140.879 flat angles C4'-P-C4' energy: -149.903 flat angles P-C4'-P energy: -100.726 tors. eta vs tors. theta energy: -212.493 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2326.242200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.242200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.382632 (E_RNA) where: Base-Base interactions energy: -1647.708 where: short stacking energy: -708.437 Base-Backbone interact. energy: -0.405 local terms energy: -682.269599 where: bonds (distance) C4'-P energy: -122.748 bonds (distance) P-C4' energy: -104.576 flat angles C4'-P-C4' energy: -143.403 flat angles P-C4'-P energy: -88.341 tors. eta vs tors. theta energy: -223.202 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2231.875045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.875045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.813318 (E_RNA) where: Base-Base interactions energy: -1562.636 where: short stacking energy: -651.718 Base-Backbone interact. energy: -0.685 local terms energy: -671.491718 where: bonds (distance) C4'-P energy: -122.602 bonds (distance) P-C4' energy: -124.221 flat angles C4'-P-C4' energy: -130.079 flat angles P-C4'-P energy: -95.038 tors. eta vs tors. theta energy: -199.551 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -2070.956482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.956482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.755580 (E_RNA) where: Base-Base interactions energy: -1488.098 where: short stacking energy: -612.839 Base-Backbone interact. energy: 2.073 local terms energy: -590.730596 where: bonds (distance) C4'-P energy: -85.454 bonds (distance) P-C4' energy: -101.167 flat angles C4'-P-C4' energy: -129.776 flat angles P-C4'-P energy: -88.159 tors. eta vs tors. theta energy: -186.174 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2881.502097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.502097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.537113 (E_RNA) where: Base-Base interactions energy: -2044.152 where: short stacking energy: -867.596 Base-Backbone interact. energy: -3.414 local terms energy: -836.970968 where: bonds (distance) C4'-P energy: -140.174 bonds (distance) P-C4' energy: -151.356 flat angles C4'-P-C4' energy: -171.925 flat angles P-C4'-P energy: -115.277 tors. eta vs tors. theta energy: -258.239 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2817.277637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.277637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.684911 (E_RNA) where: Base-Base interactions energy: -1974.787 where: short stacking energy: -851.165 Base-Backbone interact. energy: -0.983 local terms energy: -843.915644 where: bonds (distance) C4'-P energy: -147.247 bonds (distance) P-C4' energy: -143.974 flat angles C4'-P-C4' energy: -177.379 flat angles P-C4'-P energy: -116.329 tors. eta vs tors. theta energy: -258.987 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: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2728.495319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.495319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.942250 (E_RNA) where: Base-Base interactions energy: -1938.236 where: short stacking energy: -829.860 Base-Backbone interact. energy: -5.970 local terms energy: -787.735841 where: bonds (distance) C4'-P energy: -130.214 bonds (distance) P-C4' energy: -137.641 flat angles C4'-P-C4' energy: -167.764 flat angles P-C4'-P energy: -95.167 tors. eta vs tors. theta energy: -256.949 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2661.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.210896 (E_RNA) where: Base-Base interactions energy: -1864.869 where: short stacking energy: -804.404 Base-Backbone interact. energy: -0.183 local terms energy: -799.159516 where: bonds (distance) C4'-P energy: -146.787 bonds (distance) P-C4' energy: -122.226 flat angles C4'-P-C4' energy: -170.103 flat angles P-C4'-P energy: -117.223 tors. eta vs tors. theta energy: -242.822 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2601.133229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.133229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.804557 (E_RNA) where: Base-Base interactions energy: -1826.254 where: short stacking energy: -797.412 Base-Backbone interact. energy: -3.299 local terms energy: -780.251777 where: bonds (distance) C4'-P energy: -130.596 bonds (distance) P-C4' energy: -136.291 flat angles C4'-P-C4' energy: -166.678 flat angles P-C4'-P energy: -103.854 tors. eta vs tors. theta energy: -242.833 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2508.509709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.509709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.892657 (E_RNA) where: Base-Base interactions energy: -1781.888 where: short stacking energy: -740.448 Base-Backbone interact. energy: -2.460 local terms energy: -727.544067 where: bonds (distance) C4'-P energy: -139.954 bonds (distance) P-C4' energy: -115.555 flat angles C4'-P-C4' energy: -163.075 flat angles P-C4'-P energy: -93.211 tors. eta vs tors. theta energy: -215.750 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2414.818348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.818348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.031162 (E_RNA) where: Base-Base interactions energy: -1711.260 where: short stacking energy: -724.220 Base-Backbone interact. energy: -1.328 local terms energy: -705.443491 where: bonds (distance) C4'-P energy: -113.272 bonds (distance) P-C4' energy: -134.502 flat angles C4'-P-C4' energy: -154.294 flat angles P-C4'-P energy: -88.189 tors. eta vs tors. theta energy: -215.186 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2324.508355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.508355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.246773 (E_RNA) where: Base-Base interactions energy: -1662.660 where: short stacking energy: -693.968 Base-Backbone interact. energy: -1.958 local terms energy: -662.628024 where: bonds (distance) C4'-P energy: -115.510 bonds (distance) P-C4' energy: -126.113 flat angles C4'-P-C4' energy: -142.699 flat angles P-C4'-P energy: -76.309 tors. eta vs tors. theta energy: -201.996 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2162.153032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.153032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.676111 (E_RNA) where: Base-Base interactions energy: -1495.814 where: short stacking energy: -632.279 Base-Backbone interact. energy: -2.540 local terms energy: -669.321726 where: bonds (distance) C4'-P energy: -115.042 bonds (distance) P-C4' energy: -114.257 flat angles C4'-P-C4' energy: -148.191 flat angles P-C4'-P energy: -93.440 tors. eta vs tors. theta energy: -198.391 Dist. restrs. and SS energy: 5.523 (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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -2111.926719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.926719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.030688 (E_RNA) where: Base-Base interactions energy: -1484.816 where: short stacking energy: -606.805 Base-Backbone interact. energy: 0.928 local terms energy: -633.142745 where: bonds (distance) C4'-P energy: -122.840 bonds (distance) P-C4' energy: -123.166 flat angles C4'-P-C4' energy: -128.437 flat angles P-C4'-P energy: -93.741 tors. eta vs tors. theta energy: -164.959 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2867.010748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.010748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.372892 (E_RNA) where: Base-Base interactions energy: -2021.455 where: short stacking energy: -861.766 Base-Backbone interact. energy: -1.391 local terms energy: -846.527018 where: bonds (distance) C4'-P energy: -142.349 bonds (distance) P-C4' energy: -158.669 flat angles C4'-P-C4' energy: -178.611 flat angles P-C4'-P energy: -111.519 tors. eta vs tors. theta energy: -255.379 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: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2789.447062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.447062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.902982 (E_RNA) where: Base-Base interactions energy: -1962.903 where: short stacking energy: -853.313 Base-Backbone interact. energy: -1.715 local terms energy: -827.284283 where: bonds (distance) C4'-P energy: -148.541 bonds (distance) P-C4' energy: -139.167 flat angles C4'-P-C4' energy: -175.645 flat angles P-C4'-P energy: -111.196 tors. eta vs tors. theta energy: -252.736 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2738.909215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.909215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.885102 (E_RNA) where: Base-Base interactions energy: -1925.532 where: short stacking energy: -836.253 Base-Backbone interact. energy: -2.390 local terms energy: -812.963359 where: bonds (distance) C4'-P energy: -147.906 bonds (distance) P-C4' energy: -132.040 flat angles C4'-P-C4' energy: -173.146 flat angles P-C4'-P energy: -113.015 tors. eta vs tors. theta energy: -246.857 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2691.522918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.522918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.353963 (E_RNA) where: Base-Base interactions energy: -1900.837 where: short stacking energy: -793.923 Base-Backbone interact. energy: 0.189 local terms energy: -796.705508 where: bonds (distance) C4'-P energy: -130.596 bonds (distance) P-C4' energy: -141.418 flat angles C4'-P-C4' energy: -170.776 flat angles P-C4'-P energy: -110.340 tors. eta vs tors. theta energy: -243.576 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2606.928689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.928689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.462169 (E_RNA) where: Base-Base interactions energy: -1831.014 where: short stacking energy: -780.967 Base-Backbone interact. energy: -2.705 local terms energy: -776.743490 where: bonds (distance) C4'-P energy: -127.953 bonds (distance) P-C4' energy: -142.860 flat angles C4'-P-C4' energy: -167.266 flat angles P-C4'-P energy: -94.243 tors. eta vs tors. theta energy: -244.421 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2507.299811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.294537 (E_RNA) where: Base-Base interactions energy: -1767.709 where: short stacking energy: -731.136 Base-Backbone interact. energy: -3.633 local terms energy: -741.953004 where: bonds (distance) C4'-P energy: -144.605 bonds (distance) P-C4' energy: -126.210 flat angles C4'-P-C4' energy: -157.982 flat angles P-C4'-P energy: -103.372 tors. eta vs tors. theta energy: -209.784 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2379.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.526587 (E_RNA) where: Base-Base interactions energy: -1678.426 where: short stacking energy: -714.437 Base-Backbone interact. energy: 0.037 local terms energy: -705.136912 where: bonds (distance) C4'-P energy: -122.057 bonds (distance) P-C4' energy: -129.780 flat angles C4'-P-C4' energy: -151.383 flat angles P-C4'-P energy: -85.219 tors. eta vs tors. theta energy: -216.697 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2268.413446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.413446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.674074 (E_RNA) where: Base-Base interactions energy: -1589.446 where: short stacking energy: -673.879 Base-Backbone interact. energy: -3.420 local terms energy: -683.808285 where: bonds (distance) C4'-P energy: -132.147 bonds (distance) P-C4' energy: -118.755 flat angles C4'-P-C4' energy: -142.979 flat angles P-C4'-P energy: -98.001 tors. eta vs tors. theta energy: -191.926 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -2199.188250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.188250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.501990 (E_RNA) where: Base-Base interactions energy: -1573.417 where: short stacking energy: -650.751 Base-Backbone interact. energy: 0.169 local terms energy: -629.254202 where: bonds (distance) C4'-P energy: -112.878 bonds (distance) P-C4' energy: -123.376 flat angles C4'-P-C4' energy: -129.984 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -189.145 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -2111.826647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.826647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.538947 (E_RNA) where: Base-Base interactions energy: -1529.637 where: short stacking energy: -624.529 Base-Backbone interact. energy: 2.807 local terms energy: -590.708913 where: bonds (distance) C4'-P energy: -98.985 bonds (distance) P-C4' energy: -111.464 flat angles C4'-P-C4' energy: -132.401 flat angles P-C4'-P energy: -75.067 tors. eta vs tors. theta energy: -172.793 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2873.684867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.684867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.022673 (E_RNA) where: Base-Base interactions energy: -2031.203 where: short stacking energy: -856.272 Base-Backbone interact. energy: 0.012 local terms energy: -845.831343 where: bonds (distance) C4'-P energy: -144.326 bonds (distance) P-C4' energy: -137.000 flat angles C4'-P-C4' energy: -169.638 flat angles P-C4'-P energy: -127.570 tors. eta vs tors. theta energy: -267.297 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: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2765.611645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.611645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.415038 (E_RNA) where: Base-Base interactions energy: -1942.225 where: short stacking energy: -847.636 Base-Backbone interact. energy: -2.745 local terms energy: -822.444558 where: bonds (distance) C4'-P energy: -141.511 bonds (distance) P-C4' energy: -137.256 flat angles C4'-P-C4' energy: -174.015 flat angles P-C4'-P energy: -115.294 tors. eta vs tors. theta energy: -254.368 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2759.776927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.776927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.696905 (E_RNA) where: Base-Base interactions energy: -1941.964 where: short stacking energy: -829.835 Base-Backbone interact. energy: -1.037 local terms energy: -819.695051 where: bonds (distance) C4'-P energy: -151.577 bonds (distance) P-C4' energy: -145.715 flat angles C4'-P-C4' energy: -169.396 flat angles P-C4'-P energy: -99.641 tors. eta vs tors. theta energy: -253.366 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: 390 Temperature: 1.050000 Total energy: -2651.126822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.126822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.134656 (E_RNA) where: Base-Base interactions energy: -1862.265 where: short stacking energy: -796.483 Base-Backbone interact. energy: -0.151 local terms energy: -795.718396 where: bonds (distance) C4'-P energy: -141.997 bonds (distance) P-C4' energy: -135.052 flat angles C4'-P-C4' energy: -170.800 flat angles P-C4'-P energy: -101.760 tors. eta vs tors. theta energy: -246.109 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2584.775969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.219782 (E_RNA) where: Base-Base interactions energy: -1825.250 where: short stacking energy: -781.965 Base-Backbone interact. energy: -2.406 local terms energy: -758.563705 where: bonds (distance) C4'-P energy: -114.045 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -172.797 flat angles P-C4'-P energy: -111.509 tors. eta vs tors. theta energy: -234.506 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2504.568945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.568945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.464304 (E_RNA) where: Base-Base interactions energy: -1791.247 where: short stacking energy: -762.897 Base-Backbone interact. energy: -0.075 local terms energy: -718.142070 where: bonds (distance) C4'-P energy: -131.572 bonds (distance) P-C4' energy: -100.834 flat angles C4'-P-C4' energy: -171.643 flat angles P-C4'-P energy: -90.671 tors. eta vs tors. theta energy: -223.422 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2353.348511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.348511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.608742 (E_RNA) where: Base-Base interactions energy: -1680.464 where: short stacking energy: -698.540 Base-Backbone interact. energy: 6.094 local terms energy: -685.239216 where: bonds (distance) C4'-P energy: -125.595 bonds (distance) P-C4' energy: -128.982 flat angles C4'-P-C4' energy: -125.886 flat angles P-C4'-P energy: -95.102 tors. eta vs tors. theta energy: -209.674 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2312.408679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.408679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.488477 (E_RNA) where: Base-Base interactions energy: -1651.193 where: short stacking energy: -709.252 Base-Backbone interact. energy: -1.400 local terms energy: -665.895473 where: bonds (distance) C4'-P energy: -125.435 bonds (distance) P-C4' energy: -108.611 flat angles C4'-P-C4' energy: -141.741 flat angles P-C4'-P energy: -77.275 tors. eta vs tors. theta energy: -212.834 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2206.343945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.343945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.103109 (E_RNA) where: Base-Base interactions energy: -1581.975 where: short stacking energy: -656.313 Base-Backbone interact. energy: 0.282 local terms energy: -627.410825 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -122.282 flat angles C4'-P-C4' energy: -121.346 flat angles P-C4'-P energy: -112.951 tors. eta vs tors. theta energy: -187.078 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -2103.480318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.480318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.446187 (E_RNA) where: Base-Base interactions energy: -1517.695 where: short stacking energy: -616.569 Base-Backbone interact. energy: 1.201 local terms energy: -590.951907 where: bonds (distance) C4'-P energy: -102.098 bonds (distance) P-C4' energy: -94.294 flat angles C4'-P-C4' energy: -140.468 flat angles P-C4'-P energy: -81.500 tors. eta vs tors. theta energy: -172.591 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2892.894039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.894039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.369779 (E_RNA) where: Base-Base interactions energy: -2043.934 where: short stacking energy: -864.596 Base-Backbone interact. energy: 0.379 local terms energy: -853.814478 where: bonds (distance) C4'-P energy: -135.253 bonds (distance) P-C4' energy: -153.615 flat angles C4'-P-C4' energy: -184.324 flat angles P-C4'-P energy: -121.392 tors. eta vs tors. theta energy: -259.231 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: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2773.137969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.137969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.459099 (E_RNA) where: Base-Base interactions energy: -1923.941 where: short stacking energy: -837.614 Base-Backbone interact. energy: -2.158 local terms energy: -849.359695 where: bonds (distance) C4'-P energy: -151.587 bonds (distance) P-C4' energy: -154.864 flat angles C4'-P-C4' energy: -162.602 flat angles P-C4'-P energy: -123.988 tors. eta vs tors. theta energy: -256.319 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2744.590321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.590321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.248646 (E_RNA) where: Base-Base interactions energy: -1929.258 where: short stacking energy: -844.661 Base-Backbone interact. energy: -0.827 local terms energy: -817.163593 where: bonds (distance) C4'-P energy: -127.760 bonds (distance) P-C4' energy: -145.386 flat angles C4'-P-C4' energy: -169.664 flat angles P-C4'-P energy: -118.338 tors. eta vs tors. theta energy: -256.015 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2641.739239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.739239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.469155 (E_RNA) where: Base-Base interactions energy: -1876.977 where: short stacking energy: -803.169 Base-Backbone interact. energy: -0.386 local terms energy: -774.105869 where: bonds (distance) C4'-P energy: -120.053 bonds (distance) P-C4' energy: -135.753 flat angles C4'-P-C4' energy: -165.633 flat angles P-C4'-P energy: -106.500 tors. eta vs tors. theta energy: -246.168 Dist. restrs. and SS energy: 9.730 (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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2550.430007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.430007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.057604 (E_RNA) where: Base-Base interactions energy: -1816.038 where: short stacking energy: -776.456 Base-Backbone interact. energy: 1.266 local terms energy: -738.285683 where: bonds (distance) C4'-P energy: -105.085 bonds (distance) P-C4' energy: -128.655 flat angles C4'-P-C4' energy: -159.158 flat angles P-C4'-P energy: -103.576 tors. eta vs tors. theta energy: -241.810 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2459.911392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.911392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.664870 (E_RNA) where: Base-Base interactions energy: -1744.172 where: short stacking energy: -722.735 Base-Backbone interact. energy: -2.899 local terms energy: -721.594035 where: bonds (distance) C4'-P energy: -119.500 bonds (distance) P-C4' energy: -137.113 flat angles C4'-P-C4' energy: -150.639 flat angles P-C4'-P energy: -99.875 tors. eta vs tors. theta energy: -214.467 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2329.664651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.664651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.978210 (E_RNA) where: Base-Base interactions energy: -1658.811 where: short stacking energy: -706.665 Base-Backbone interact. energy: -1.586 local terms energy: -675.581192 where: bonds (distance) C4'-P energy: -121.687 bonds (distance) P-C4' energy: -137.981 flat angles C4'-P-C4' energy: -135.515 flat angles P-C4'-P energy: -74.022 tors. eta vs tors. theta energy: -206.377 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2214.822003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.822003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.120629 (E_RNA) where: Base-Base interactions energy: -1560.210 where: short stacking energy: -649.783 Base-Backbone interact. energy: 0.088 local terms energy: -656.998428 where: bonds (distance) C4'-P energy: -122.498 bonds (distance) P-C4' energy: -111.598 flat angles C4'-P-C4' energy: -141.203 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -194.252 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2213.484303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.484303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.069725 (E_RNA) where: Base-Base interactions energy: -1549.092 where: short stacking energy: -651.296 Base-Backbone interact. energy: -3.126 local terms energy: -668.851950 where: bonds (distance) C4'-P energy: -127.590 bonds (distance) P-C4' energy: -125.847 flat angles C4'-P-C4' energy: -138.487 flat angles P-C4'-P energy: -87.785 tors. eta vs tors. theta energy: -189.144 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: 391 Temperature: 1.350000 Total energy: -2170.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.611566 (E_RNA) where: Base-Base interactions energy: -1537.158 where: short stacking energy: -633.899 Base-Backbone interact. energy: -1.694 local terms energy: -637.759824 where: bonds (distance) C4'-P energy: -114.484 bonds (distance) P-C4' energy: -111.307 flat angles C4'-P-C4' energy: -148.118 flat angles P-C4'-P energy: -76.700 tors. eta vs tors. theta energy: -187.151 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2897.478679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.478679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.873890 (E_RNA) where: Base-Base interactions energy: -2041.654 where: short stacking energy: -899.623 Base-Backbone interact. energy: -1.189 local terms energy: -858.031257 where: bonds (distance) C4'-P energy: -144.372 bonds (distance) P-C4' energy: -145.456 flat angles C4'-P-C4' energy: -179.152 flat angles P-C4'-P energy: -119.848 tors. eta vs tors. theta energy: -269.203 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2805.537675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.537675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.069353 (E_RNA) where: Base-Base interactions energy: -1969.414 where: short stacking energy: -848.811 Base-Backbone interact. energy: -2.598 local terms energy: -836.057628 where: bonds (distance) C4'-P energy: -147.098 bonds (distance) P-C4' energy: -141.026 flat angles C4'-P-C4' energy: -176.006 flat angles P-C4'-P energy: -120.083 tors. eta vs tors. theta energy: -251.845 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2734.546738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.546738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.195907 (E_RNA) where: Base-Base interactions energy: -1900.608 where: short stacking energy: -829.460 Base-Backbone interact. energy: -3.210 local terms energy: -833.377628 where: bonds (distance) C4'-P energy: -135.562 bonds (distance) P-C4' energy: -149.959 flat angles C4'-P-C4' energy: -183.078 flat angles P-C4'-P energy: -105.625 tors. eta vs tors. theta energy: -259.154 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2632.350770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.350770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.355512 (E_RNA) where: Base-Base interactions energy: -1873.321 where: short stacking energy: -792.074 Base-Backbone interact. energy: -2.061 local terms energy: -762.973750 where: bonds (distance) C4'-P energy: -120.547 bonds (distance) P-C4' energy: -132.413 flat angles C4'-P-C4' energy: -164.651 flat angles P-C4'-P energy: -101.300 tors. eta vs tors. theta energy: -244.063 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2561.027972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.027972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.850099 (E_RNA) where: Base-Base interactions energy: -1809.778 where: short stacking energy: -771.793 Base-Backbone interact. energy: -2.239 local terms energy: -750.832949 where: bonds (distance) C4'-P energy: -110.815 bonds (distance) P-C4' energy: -135.501 flat angles C4'-P-C4' energy: -165.625 flat angles P-C4'-P energy: -105.479 tors. eta vs tors. theta energy: -233.412 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2447.814876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.814876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.950809 (E_RNA) where: Base-Base interactions energy: -1733.940 where: short stacking energy: -728.797 Base-Backbone interact. energy: -2.337 local terms energy: -714.674561 where: bonds (distance) C4'-P energy: -122.322 bonds (distance) P-C4' energy: -140.233 flat angles C4'-P-C4' energy: -141.958 flat angles P-C4'-P energy: -95.213 tors. eta vs tors. theta energy: -214.948 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2338.376984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.376984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.010689 (E_RNA) where: Base-Base interactions energy: -1684.927 where: short stacking energy: -712.435 Base-Backbone interact. energy: -2.147 local terms energy: -656.937195 where: bonds (distance) C4'-P energy: -122.286 bonds (distance) P-C4' energy: -112.599 flat angles C4'-P-C4' energy: -130.330 flat angles P-C4'-P energy: -86.226 tors. eta vs tors. theta energy: -205.498 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2208.977188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.977188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.087199 (E_RNA) where: Base-Base interactions energy: -1595.895 where: short stacking energy: -657.656 Base-Backbone interact. energy: 2.006 local terms energy: -618.197819 where: bonds (distance) C4'-P energy: -116.236 bonds (distance) P-C4' energy: -98.757 flat angles C4'-P-C4' energy: -139.496 flat angles P-C4'-P energy: -86.140 tors. eta vs tors. theta energy: -177.569 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2224.747729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.747729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.410284 (E_RNA) where: Base-Base interactions energy: -1597.704 where: short stacking energy: -656.861 Base-Backbone interact. energy: -1.495 local terms energy: -631.211447 where: bonds (distance) C4'-P energy: -104.172 bonds (distance) P-C4' energy: -126.245 flat angles C4'-P-C4' energy: -134.004 flat angles P-C4'-P energy: -74.323 tors. eta vs tors. theta energy: -192.468 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -2164.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.047229 (E_RNA) where: Base-Base interactions energy: -1552.127 where: short stacking energy: -634.960 Base-Backbone interact. energy: 1.050 local terms energy: -618.970606 where: bonds (distance) C4'-P energy: -123.361 bonds (distance) P-C4' energy: -100.176 flat angles C4'-P-C4' energy: -131.643 flat angles P-C4'-P energy: -72.853 tors. eta vs tors. theta energy: -190.937 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2897.363754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.363754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.337035 (E_RNA) where: Base-Base interactions energy: -2030.556 where: short stacking energy: -883.466 Base-Backbone interact. energy: -3.386 local terms energy: -867.394627 where: bonds (distance) C4'-P energy: -160.743 bonds (distance) P-C4' energy: -136.680 flat angles C4'-P-C4' energy: -176.235 flat angles P-C4'-P energy: -134.109 tors. eta vs tors. theta energy: -259.627 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2778.240759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.240759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.306066 (E_RNA) where: Base-Base interactions energy: -1962.769 where: short stacking energy: -839.749 Base-Backbone interact. energy: -3.066 local terms energy: -814.471218 where: bonds (distance) C4'-P energy: -143.143 bonds (distance) P-C4' energy: -132.039 flat angles C4'-P-C4' energy: -174.906 flat angles P-C4'-P energy: -108.430 tors. eta vs tors. theta energy: -255.954 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2734.517327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.517327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.923588 (E_RNA) where: Base-Base interactions energy: -1910.751 where: short stacking energy: -858.874 Base-Backbone interact. energy: 0.163 local terms energy: -825.335693 where: bonds (distance) C4'-P energy: -142.568 bonds (distance) P-C4' energy: -148.373 flat angles C4'-P-C4' energy: -170.711 flat angles P-C4'-P energy: -104.333 tors. eta vs tors. theta energy: -259.351 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2663.487179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.487179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.183000 (E_RNA) where: Base-Base interactions energy: -1886.369 where: short stacking energy: -813.684 Base-Backbone interact. energy: -2.188 local terms energy: -782.625540 where: bonds (distance) C4'-P energy: -138.147 bonds (distance) P-C4' energy: -139.111 flat angles C4'-P-C4' energy: -159.995 flat angles P-C4'-P energy: -102.066 tors. eta vs tors. theta energy: -243.306 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: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2564.467422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.467422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.793388 (E_RNA) where: Base-Base interactions energy: -1801.812 where: short stacking energy: -759.870 Base-Backbone interact. energy: -2.782 local terms energy: -761.199218 where: bonds (distance) C4'-P energy: -125.216 bonds (distance) P-C4' energy: -145.629 flat angles C4'-P-C4' energy: -160.398 flat angles P-C4'-P energy: -102.229 tors. eta vs tors. theta energy: -227.727 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2491.068982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.068982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.955695 (E_RNA) where: Base-Base interactions energy: -1773.349 where: short stacking energy: -786.874 Base-Backbone interact. energy: 3.091 local terms energy: -724.697282 where: bonds (distance) C4'-P energy: -123.056 bonds (distance) P-C4' energy: -112.266 flat angles C4'-P-C4' energy: -151.003 flat angles P-C4'-P energy: -105.874 tors. eta vs tors. theta energy: -232.499 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2370.656308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.656308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.240897 (E_RNA) where: Base-Base interactions energy: -1687.672 where: short stacking energy: -700.059 Base-Backbone interact. energy: 2.369 local terms energy: -693.938070 where: bonds (distance) C4'-P energy: -116.500 bonds (distance) P-C4' energy: -120.784 flat angles C4'-P-C4' energy: -153.180 flat angles P-C4'-P energy: -96.158 tors. eta vs tors. theta energy: -207.316 Dist. restrs. and SS energy: 8.585 (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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2251.243068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.243068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.726210 (E_RNA) where: Base-Base interactions energy: -1599.529 where: short stacking energy: -690.784 Base-Backbone interact. energy: 0.119 local terms energy: -654.316981 where: bonds (distance) C4'-P energy: -122.175 bonds (distance) P-C4' energy: -101.195 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -77.593 tors. eta vs tors. theta energy: -205.139 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2198.499713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.499713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.991100 (E_RNA) where: Base-Base interactions energy: -1546.768 where: short stacking energy: -636.475 Base-Backbone interact. energy: 1.902 local terms energy: -662.125246 where: bonds (distance) C4'-P energy: -110.826 bonds (distance) P-C4' energy: -137.072 flat angles C4'-P-C4' energy: -153.459 flat angles P-C4'-P energy: -86.523 tors. eta vs tors. theta energy: -174.244 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -2135.732627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.732627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.964320 (E_RNA) where: Base-Base interactions energy: -1524.806 where: short stacking energy: -625.075 Base-Backbone interact. energy: -2.111 local terms energy: -614.047565 where: bonds (distance) C4'-P energy: -115.788 bonds (distance) P-C4' energy: -100.141 flat angles C4'-P-C4' energy: -137.871 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -181.794 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2882.817680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.817680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.834393 (E_RNA) where: Base-Base interactions energy: -2017.480 where: short stacking energy: -856.908 Base-Backbone interact. energy: -2.725 local terms energy: -866.629179 where: bonds (distance) C4'-P energy: -170.029 bonds (distance) P-C4' energy: -146.658 flat angles C4'-P-C4' energy: -175.204 flat angles P-C4'-P energy: -111.089 tors. eta vs tors. theta energy: -263.648 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2759.812757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.812757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.345186 (E_RNA) where: Base-Base interactions energy: -1947.458 where: short stacking energy: -842.423 Base-Backbone interact. energy: -1.510 local terms energy: -813.377056 where: bonds (distance) C4'-P energy: -136.535 bonds (distance) P-C4' energy: -144.784 flat angles C4'-P-C4' energy: -176.827 flat angles P-C4'-P energy: -115.691 tors. eta vs tors. theta energy: -239.540 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2754.926631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.926631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.730139 (E_RNA) where: Base-Base interactions energy: -1941.805 where: short stacking energy: -845.453 Base-Backbone interact. energy: -1.997 local terms energy: -815.927868 where: bonds (distance) C4'-P energy: -142.012 bonds (distance) P-C4' energy: -140.855 flat angles C4'-P-C4' energy: -162.682 flat angles P-C4'-P energy: -114.643 tors. eta vs tors. theta energy: -255.737 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2677.937856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.937856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.130477 (E_RNA) where: Base-Base interactions energy: -1884.554 where: short stacking energy: -815.412 Base-Backbone interact. energy: -2.081 local terms energy: -798.496096 where: bonds (distance) C4'-P energy: -131.087 bonds (distance) P-C4' energy: -132.666 flat angles C4'-P-C4' energy: -166.904 flat angles P-C4'-P energy: -110.967 tors. eta vs tors. theta energy: -256.873 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2547.378702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.378702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.831492 (E_RNA) where: Base-Base interactions energy: -1766.407 where: short stacking energy: -741.669 Base-Backbone interact. energy: -2.725 local terms energy: -782.699184 where: bonds (distance) C4'-P energy: -139.511 bonds (distance) P-C4' energy: -133.052 flat angles C4'-P-C4' energy: -164.835 flat angles P-C4'-P energy: -114.872 tors. eta vs tors. theta energy: -230.430 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2473.852170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.852170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.828416 (E_RNA) where: Base-Base interactions energy: -1772.774 where: short stacking energy: -725.085 Base-Backbone interact. energy: 1.099 local terms energy: -706.153359 where: bonds (distance) C4'-P energy: -121.703 bonds (distance) P-C4' energy: -128.230 flat angles C4'-P-C4' energy: -136.830 flat angles P-C4'-P energy: -105.226 tors. eta vs tors. theta energy: -214.164 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2391.166390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.166390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.997996 (E_RNA) where: Base-Base interactions energy: -1694.321 where: short stacking energy: -714.371 Base-Backbone interact. energy: -1.411 local terms energy: -702.266126 where: bonds (distance) C4'-P energy: -114.168 bonds (distance) P-C4' energy: -152.270 flat angles C4'-P-C4' energy: -142.151 flat angles P-C4'-P energy: -88.427 tors. eta vs tors. theta energy: -205.251 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2257.308469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.308469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.214109 (E_RNA) where: Base-Base interactions energy: -1566.258 where: short stacking energy: -658.660 Base-Backbone interact. energy: -1.316 local terms energy: -691.640626 where: bonds (distance) C4'-P energy: -114.883 bonds (distance) P-C4' energy: -130.780 flat angles C4'-P-C4' energy: -144.638 flat angles P-C4'-P energy: -100.623 tors. eta vs tors. theta energy: -200.716 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2153.495709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.495709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.647610 (E_RNA) where: Base-Base interactions energy: -1507.197 where: short stacking energy: -605.582 Base-Backbone interact. energy: 3.895 local terms energy: -653.345413 where: bonds (distance) C4'-P energy: -112.469 bonds (distance) P-C4' energy: -134.563 flat angles C4'-P-C4' energy: -143.322 flat angles P-C4'-P energy: -85.513 tors. eta vs tors. theta energy: -177.478 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -2117.624700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.624700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.448787 (E_RNA) where: Base-Base interactions energy: -1507.485 where: short stacking energy: -631.880 Base-Backbone interact. energy: 3.916 local terms energy: -618.879654 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -112.791 flat angles C4'-P-C4' energy: -137.292 flat angles P-C4'-P energy: -89.506 tors. eta vs tors. theta energy: -173.233 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2880.393364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.393364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.461295 (E_RNA) where: Base-Base interactions energy: -2011.408 where: short stacking energy: -872.104 Base-Backbone interact. energy: -3.916 local terms energy: -868.137852 where: bonds (distance) C4'-P energy: -150.511 bonds (distance) P-C4' energy: -143.862 flat angles C4'-P-C4' energy: -176.966 flat angles P-C4'-P energy: -127.208 tors. eta vs tors. theta energy: -269.590 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2814.877052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.877052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.467123 (E_RNA) where: Base-Base interactions energy: -1977.393 where: short stacking energy: -855.565 Base-Backbone interact. energy: -0.157 local terms energy: -840.917114 where: bonds (distance) C4'-P energy: -141.365 bonds (distance) P-C4' energy: -140.369 flat angles C4'-P-C4' energy: -178.473 flat angles P-C4'-P energy: -118.900 tors. eta vs tors. theta energy: -261.810 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2742.246956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.246956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.694410 (E_RNA) where: Base-Base interactions energy: -1933.192 where: short stacking energy: -827.384 Base-Backbone interact. energy: -2.434 local terms energy: -809.067995 where: bonds (distance) C4'-P energy: -142.918 bonds (distance) P-C4' energy: -137.401 flat angles C4'-P-C4' energy: -166.807 flat angles P-C4'-P energy: -118.049 tors. eta vs tors. theta energy: -243.893 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2670.795900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.795900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.826033 (E_RNA) where: Base-Base interactions energy: -1887.866 where: short stacking energy: -813.500 Base-Backbone interact. energy: -2.529 local terms energy: -786.430328 where: bonds (distance) C4'-P energy: -134.888 bonds (distance) P-C4' energy: -115.299 flat angles C4'-P-C4' energy: -176.682 flat angles P-C4'-P energy: -112.920 tors. eta vs tors. theta energy: -246.641 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2607.686383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.686383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.104463 (E_RNA) where: Base-Base interactions energy: -1854.512 where: short stacking energy: -801.063 Base-Backbone interact. energy: 0.616 local terms energy: -760.207908 where: bonds (distance) C4'-P energy: -121.433 bonds (distance) P-C4' energy: -126.758 flat angles C4'-P-C4' energy: -160.426 flat angles P-C4'-P energy: -105.147 tors. eta vs tors. theta energy: -246.443 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2457.325759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.325759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.711836 (E_RNA) where: Base-Base interactions energy: -1730.086 where: short stacking energy: -717.061 Base-Backbone interact. energy: -2.651 local terms energy: -726.974933 where: bonds (distance) C4'-P energy: -136.497 bonds (distance) P-C4' energy: -130.054 flat angles C4'-P-C4' energy: -156.428 flat angles P-C4'-P energy: -94.665 tors. eta vs tors. theta energy: -209.331 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2395.656965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.656965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.990127 (E_RNA) where: Base-Base interactions energy: -1723.356 where: short stacking energy: -707.648 Base-Backbone interact. energy: -1.967 local terms energy: -673.667318 where: bonds (distance) C4'-P energy: -116.902 bonds (distance) P-C4' energy: -110.461 flat angles C4'-P-C4' energy: -131.798 flat angles P-C4'-P energy: -95.048 tors. eta vs tors. theta energy: -219.459 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2262.334645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.334645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.767702 (E_RNA) where: Base-Base interactions energy: -1612.731 where: short stacking energy: -681.730 Base-Backbone interact. energy: -1.998 local terms energy: -651.039344 where: bonds (distance) C4'-P energy: -109.432 bonds (distance) P-C4' energy: -124.858 flat angles C4'-P-C4' energy: -140.342 flat angles P-C4'-P energy: -84.716 tors. eta vs tors. theta energy: -191.691 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: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2086.160821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.160821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.469804 (E_RNA) where: Base-Base interactions energy: -1487.567 where: short stacking energy: -626.014 Base-Backbone interact. energy: 2.106 local terms energy: -608.008723 where: bonds (distance) C4'-P energy: -115.396 bonds (distance) P-C4' energy: -112.315 flat angles C4'-P-C4' energy: -136.113 flat angles P-C4'-P energy: -79.697 tors. eta vs tors. theta energy: -164.489 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -2078.298960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.298960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.132577 (E_RNA) where: Base-Base interactions energy: -1493.120 where: short stacking energy: -589.058 Base-Backbone interact. energy: 0.839 local terms energy: -592.851258 where: bonds (distance) C4'-P energy: -99.048 bonds (distance) P-C4' energy: -95.235 flat angles C4'-P-C4' energy: -131.497 flat angles P-C4'-P energy: -87.848 tors. eta vs tors. theta energy: -179.223 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2879.688136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.688136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.074448 (E_RNA) where: Base-Base interactions energy: -2015.099 where: short stacking energy: -862.948 Base-Backbone interact. energy: -5.277 local terms energy: -863.698264 where: bonds (distance) C4'-P energy: -150.173 bonds (distance) P-C4' energy: -151.046 flat angles C4'-P-C4' energy: -175.624 flat angles P-C4'-P energy: -123.359 tors. eta vs tors. theta energy: -263.496 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2811.055505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.055505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.976907 (E_RNA) where: Base-Base interactions energy: -1979.144 where: short stacking energy: -873.079 Base-Backbone interact. energy: -3.712 local terms energy: -833.120214 where: bonds (distance) C4'-P energy: -147.205 bonds (distance) P-C4' energy: -135.384 flat angles C4'-P-C4' energy: -167.581 flat angles P-C4'-P energy: -118.184 tors. eta vs tors. theta energy: -264.767 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: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2728.492370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.492370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.800410 (E_RNA) where: Base-Base interactions energy: -1945.112 where: short stacking energy: -806.807 Base-Backbone interact. energy: 0.021 local terms energy: -786.709624 where: bonds (distance) C4'-P energy: -126.379 bonds (distance) P-C4' energy: -135.399 flat angles C4'-P-C4' energy: -166.147 flat angles P-C4'-P energy: -112.642 tors. eta vs tors. theta energy: -246.142 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2696.937791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.937791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.266768 (E_RNA) where: Base-Base interactions energy: -1907.863 where: short stacking energy: -811.694 Base-Backbone interact. energy: -0.972 local terms energy: -795.431495 where: bonds (distance) C4'-P energy: -139.594 bonds (distance) P-C4' energy: -124.191 flat angles C4'-P-C4' energy: -166.539 flat angles P-C4'-P energy: -117.999 tors. eta vs tors. theta energy: -247.109 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2562.385217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.385217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.471360 (E_RNA) where: Base-Base interactions energy: -1814.017 where: short stacking energy: -770.267 Base-Backbone interact. energy: -2.138 local terms energy: -748.316789 where: bonds (distance) C4'-P energy: -116.995 bonds (distance) P-C4' energy: -124.145 flat angles C4'-P-C4' energy: -155.230 flat angles P-C4'-P energy: -114.482 tors. eta vs tors. theta energy: -237.466 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2454.739086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.739086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.561380 (E_RNA) where: Base-Base interactions energy: -1726.843 where: short stacking energy: -725.379 Base-Backbone interact. energy: 4.003 local terms energy: -734.722308 where: bonds (distance) C4'-P energy: -130.965 bonds (distance) P-C4' energy: -131.908 flat angles C4'-P-C4' energy: -155.311 flat angles P-C4'-P energy: -97.522 tors. eta vs tors. theta energy: -219.016 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2396.517079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.517079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.064396 (E_RNA) where: Base-Base interactions energy: -1697.310 where: short stacking energy: -724.764 Base-Backbone interact. energy: -1.300 local terms energy: -701.453864 where: bonds (distance) C4'-P energy: -134.824 bonds (distance) P-C4' energy: -115.268 flat angles C4'-P-C4' energy: -139.617 flat angles P-C4'-P energy: -99.637 tors. eta vs tors. theta energy: -212.108 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2219.007598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.007598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.164008 (E_RNA) where: Base-Base interactions energy: -1569.042 where: short stacking energy: -646.434 Base-Backbone interact. energy: 0.374 local terms energy: -653.495619 where: bonds (distance) C4'-P energy: -102.311 bonds (distance) P-C4' energy: -129.224 flat angles C4'-P-C4' energy: -144.880 flat angles P-C4'-P energy: -84.120 tors. eta vs tors. theta energy: -192.960 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2176.791494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.791494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.178082 (E_RNA) where: Base-Base interactions energy: -1554.301 where: short stacking energy: -625.795 Base-Backbone interact. energy: -1.399 local terms energy: -627.478512 where: bonds (distance) C4'-P energy: -123.468 bonds (distance) P-C4' energy: -123.036 flat angles C4'-P-C4' energy: -145.087 flat angles P-C4'-P energy: -69.688 tors. eta vs tors. theta energy: -166.200 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -2048.679865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.679865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.757061 (E_RNA) where: Base-Base interactions energy: -1480.306 where: short stacking energy: -617.645 Base-Backbone interact. energy: 1.636 local terms energy: -583.087136 where: bonds (distance) C4'-P energy: -107.318 bonds (distance) P-C4' energy: -95.506 flat angles C4'-P-C4' energy: -136.467 flat angles P-C4'-P energy: -73.959 tors. eta vs tors. theta energy: -169.838 Dist. restrs. and SS energy: 13.077 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2879.375381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.375381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.621268 (E_RNA) where: Base-Base interactions energy: -2038.603 where: short stacking energy: -856.829 Base-Backbone interact. energy: -5.755 local terms energy: -838.263688 where: bonds (distance) C4'-P energy: -147.968 bonds (distance) P-C4' energy: -150.449 flat angles C4'-P-C4' energy: -169.502 flat angles P-C4'-P energy: -116.990 tors. eta vs tors. theta energy: -253.354 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2824.168860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.168860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.687796 (E_RNA) where: Base-Base interactions energy: -2002.689 where: short stacking energy: -858.458 Base-Backbone interact. energy: -0.743 local terms energy: -829.255689 where: bonds (distance) C4'-P energy: -140.241 bonds (distance) P-C4' energy: -144.368 flat angles C4'-P-C4' energy: -179.215 flat angles P-C4'-P energy: -111.593 tors. eta vs tors. theta energy: -253.839 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2706.678667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.678667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.416462 (E_RNA) where: Base-Base interactions energy: -1893.462 where: short stacking energy: -812.460 Base-Backbone interact. energy: -5.599 local terms energy: -810.355736 where: bonds (distance) C4'-P energy: -137.025 bonds (distance) P-C4' energy: -138.260 flat angles C4'-P-C4' energy: -175.248 flat angles P-C4'-P energy: -107.424 tors. eta vs tors. theta energy: -252.399 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2672.072576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.072576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.936380 (E_RNA) where: Base-Base interactions energy: -1883.645 where: short stacking energy: -808.474 Base-Backbone interact. energy: -3.610 local terms energy: -790.681485 where: bonds (distance) C4'-P energy: -126.250 bonds (distance) P-C4' energy: -138.327 flat angles C4'-P-C4' energy: -164.544 flat angles P-C4'-P energy: -114.153 tors. eta vs tors. theta energy: -247.408 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2589.742092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.742092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.052387 (E_RNA) where: Base-Base interactions energy: -1843.737 where: short stacking energy: -766.258 Base-Backbone interact. energy: -1.131 local terms energy: -746.183982 where: bonds (distance) C4'-P energy: -126.768 bonds (distance) P-C4' energy: -130.639 flat angles C4'-P-C4' energy: -148.307 flat angles P-C4'-P energy: -111.952 tors. eta vs tors. theta energy: -228.519 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2473.844920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.844920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.244022 (E_RNA) where: Base-Base interactions energy: -1743.666 where: short stacking energy: -735.418 Base-Backbone interact. energy: -2.760 local terms energy: -730.817776 where: bonds (distance) C4'-P energy: -117.230 bonds (distance) P-C4' energy: -140.849 flat angles C4'-P-C4' energy: -148.380 flat angles P-C4'-P energy: -98.948 tors. eta vs tors. theta energy: -225.411 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2378.538559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.538559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.489992 (E_RNA) where: Base-Base interactions energy: -1660.786 where: short stacking energy: -691.447 Base-Backbone interact. energy: 0.892 local terms energy: -720.595480 where: bonds (distance) C4'-P energy: -137.786 bonds (distance) P-C4' energy: -138.135 flat angles C4'-P-C4' energy: -144.913 flat angles P-C4'-P energy: -96.912 tors. eta vs tors. theta energy: -202.849 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2249.760007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.760007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.514118 (E_RNA) where: Base-Base interactions energy: -1588.988 where: short stacking energy: -655.335 Base-Backbone interact. energy: -1.148 local terms energy: -663.377485 where: bonds (distance) C4'-P energy: -123.855 bonds (distance) P-C4' energy: -117.564 flat angles C4'-P-C4' energy: -137.976 flat angles P-C4'-P energy: -91.929 tors. eta vs tors. theta energy: -192.053 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2146.594754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.594754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.330066 (E_RNA) where: Base-Base interactions energy: -1498.393 where: short stacking energy: -625.485 Base-Backbone interact. energy: -2.761 local terms energy: -650.176559 where: bonds (distance) C4'-P energy: -125.875 bonds (distance) P-C4' energy: -113.246 flat angles C4'-P-C4' energy: -137.398 flat angles P-C4'-P energy: -92.959 tors. eta vs tors. theta energy: -180.698 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -2072.565766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.565766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.327506 (E_RNA) where: Base-Base interactions energy: -1493.640 where: short stacking energy: -620.808 Base-Backbone interact. energy: -0.180 local terms energy: -588.506897 where: bonds (distance) C4'-P energy: -121.691 bonds (distance) P-C4' energy: -110.162 flat angles C4'-P-C4' energy: -116.633 flat angles P-C4'-P energy: -80.365 tors. eta vs tors. theta energy: -159.656 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2860.321843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.321843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.750116 (E_RNA) where: Base-Base interactions energy: -2010.306 where: short stacking energy: -870.495 Base-Backbone interact. energy: -3.938 local terms energy: -848.505656 where: bonds (distance) C4'-P energy: -141.115 bonds (distance) P-C4' energy: -137.848 flat angles C4'-P-C4' energy: -179.026 flat angles P-C4'-P energy: -126.738 tors. eta vs tors. theta energy: -263.779 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2831.173463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.173463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.201475 (E_RNA) where: Base-Base interactions energy: -1988.525 where: short stacking energy: -863.141 Base-Backbone interact. energy: -0.372 local terms energy: -844.304806 where: bonds (distance) C4'-P energy: -144.936 bonds (distance) P-C4' energy: -133.002 flat angles C4'-P-C4' energy: -170.579 flat angles P-C4'-P energy: -127.632 tors. eta vs tors. theta energy: -268.155 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2726.037831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.037831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.501651 (E_RNA) where: Base-Base interactions energy: -1918.147 where: short stacking energy: -836.546 Base-Backbone interact. energy: -1.690 local terms energy: -809.665200 where: bonds (distance) C4'-P energy: -125.163 bonds (distance) P-C4' energy: -140.655 flat angles C4'-P-C4' energy: -166.280 flat angles P-C4'-P energy: -123.521 tors. eta vs tors. theta energy: -254.046 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2679.364289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.364289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.643133 (E_RNA) where: Base-Base interactions energy: -1880.919 where: short stacking energy: -798.517 Base-Backbone interact. energy: -0.138 local terms energy: -805.586597 where: bonds (distance) C4'-P energy: -134.182 bonds (distance) P-C4' energy: -146.184 flat angles C4'-P-C4' energy: -178.293 flat angles P-C4'-P energy: -108.216 tors. eta vs tors. theta energy: -238.712 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2598.055949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.055949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.638106 (E_RNA) where: Base-Base interactions energy: -1832.030 where: short stacking energy: -773.520 Base-Backbone interact. energy: -1.337 local terms energy: -767.270776 where: bonds (distance) C4'-P energy: -116.447 bonds (distance) P-C4' energy: -144.423 flat angles C4'-P-C4' energy: -174.875 flat angles P-C4'-P energy: -97.295 tors. eta vs tors. theta energy: -234.231 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: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2458.416502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.416502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.703744 (E_RNA) where: Base-Base interactions energy: -1700.292 where: short stacking energy: -727.014 Base-Backbone interact. energy: 0.238 local terms energy: -760.649340 where: bonds (distance) C4'-P energy: -139.603 bonds (distance) P-C4' energy: -139.241 flat angles C4'-P-C4' energy: -158.281 flat angles P-C4'-P energy: -102.679 tors. eta vs tors. theta energy: -220.844 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2409.255723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.255723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.250115 (E_RNA) where: Base-Base interactions energy: -1671.476 where: short stacking energy: -684.995 Base-Backbone interact. energy: -2.334 local terms energy: -738.440617 where: bonds (distance) C4'-P energy: -129.149 bonds (distance) P-C4' energy: -128.968 flat angles C4'-P-C4' energy: -162.905 flat angles P-C4'-P energy: -104.770 tors. eta vs tors. theta energy: -212.648 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2264.786416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.786416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.423395 (E_RNA) where: Base-Base interactions energy: -1597.181 where: short stacking energy: -669.355 Base-Backbone interact. energy: -0.423 local terms energy: -672.819500 where: bonds (distance) C4'-P energy: -127.540 bonds (distance) P-C4' energy: -106.975 flat angles C4'-P-C4' energy: -148.674 flat angles P-C4'-P energy: -97.346 tors. eta vs tors. theta energy: -192.284 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2181.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.543171 (E_RNA) where: Base-Base interactions energy: -1570.320 where: short stacking energy: -646.106 Base-Backbone interact. energy: -1.323 local terms energy: -615.900006 where: bonds (distance) C4'-P energy: -96.267 bonds (distance) P-C4' energy: -104.017 flat angles C4'-P-C4' energy: -128.042 flat angles P-C4'-P energy: -96.400 tors. eta vs tors. theta energy: -191.173 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: 398 Temperature: 1.350000 Total energy: -2135.782679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.782679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.982340 (E_RNA) where: Base-Base interactions energy: -1530.089 where: short stacking energy: -638.284 Base-Backbone interact. energy: -1.225 local terms energy: -608.667957 where: bonds (distance) C4'-P energy: -115.283 bonds (distance) P-C4' energy: -102.942 flat angles C4'-P-C4' energy: -147.362 flat angles P-C4'-P energy: -70.917 tors. eta vs tors. theta energy: -172.163 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2849.001613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.001613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.945283 (E_RNA) where: Base-Base interactions energy: -2025.093 where: short stacking energy: -865.960 Base-Backbone interact. energy: -1.154 local terms energy: -824.698654 where: bonds (distance) C4'-P energy: -135.407 bonds (distance) P-C4' energy: -149.072 flat angles C4'-P-C4' energy: -168.261 flat angles P-C4'-P energy: -118.779 tors. eta vs tors. theta energy: -253.180 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2807.918184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.918184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.622790 (E_RNA) where: Base-Base interactions energy: -1983.215 where: short stacking energy: -852.074 Base-Backbone interact. energy: -0.951 local terms energy: -826.456712 where: bonds (distance) C4'-P energy: -143.759 bonds (distance) P-C4' energy: -141.878 flat angles C4'-P-C4' energy: -172.523 flat angles P-C4'-P energy: -110.603 tors. eta vs tors. theta energy: -257.693 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2747.479847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.479847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.874502 (E_RNA) where: Base-Base interactions energy: -1921.300 where: short stacking energy: -828.527 Base-Backbone interact. energy: -3.363 local terms energy: -825.210867 where: bonds (distance) C4'-P energy: -146.102 bonds (distance) P-C4' energy: -140.728 flat angles C4'-P-C4' energy: -172.651 flat angles P-C4'-P energy: -115.659 tors. eta vs tors. theta energy: -250.071 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2674.746139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.746139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.307103 (E_RNA) where: Base-Base interactions energy: -1902.055 where: short stacking energy: -821.466 Base-Backbone interact. energy: -1.145 local terms energy: -777.108073 where: bonds (distance) C4'-P energy: -132.613 bonds (distance) P-C4' energy: -143.472 flat angles C4'-P-C4' energy: -155.535 flat angles P-C4'-P energy: -103.213 tors. eta vs tors. theta energy: -242.275 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2544.669889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.669889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.586299 (E_RNA) where: Base-Base interactions energy: -1804.178 where: short stacking energy: -758.613 Base-Backbone interact. energy: 0.889 local terms energy: -744.297112 where: bonds (distance) C4'-P energy: -115.127 bonds (distance) P-C4' energy: -144.729 flat angles C4'-P-C4' energy: -158.081 flat angles P-C4'-P energy: -113.425 tors. eta vs tors. theta energy: -212.936 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2440.695668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.695668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.340552 (E_RNA) where: Base-Base interactions energy: -1760.500 where: short stacking energy: -736.315 Base-Backbone interact. energy: -0.244 local terms energy: -683.596219 where: bonds (distance) C4'-P energy: -119.688 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -149.632 flat angles P-C4'-P energy: -85.843 tors. eta vs tors. theta energy: -218.148 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2351.775198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.775198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.050898 (E_RNA) where: Base-Base interactions energy: -1669.753 where: short stacking energy: -687.332 Base-Backbone interact. energy: -0.821 local terms energy: -691.476581 where: bonds (distance) C4'-P energy: -131.591 bonds (distance) P-C4' energy: -122.877 flat angles C4'-P-C4' energy: -151.852 flat angles P-C4'-P energy: -88.705 tors. eta vs tors. theta energy: -196.452 Dist. restrs. and SS energy: 10.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2296.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.617891 (E_RNA) where: Base-Base interactions energy: -1611.552 where: short stacking energy: -648.011 Base-Backbone interact. energy: -0.380 local terms energy: -685.686141 where: bonds (distance) C4'-P energy: -123.455 bonds (distance) P-C4' energy: -131.781 flat angles C4'-P-C4' energy: -137.542 flat angles P-C4'-P energy: -89.386 tors. eta vs tors. theta energy: -203.522 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2204.844559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.844559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.420416 (E_RNA) where: Base-Base interactions energy: -1571.888 where: short stacking energy: -640.759 Base-Backbone interact. energy: -1.269 local terms energy: -640.263770 where: bonds (distance) C4'-P energy: -130.197 bonds (distance) P-C4' energy: -108.324 flat angles C4'-P-C4' energy: -136.073 flat angles P-C4'-P energy: -81.552 tors. eta vs tors. theta energy: -184.119 Dist. restrs. and SS energy: 8.576 (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: 399 Temperature: 1.350000 Total energy: -2064.925461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.925461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.864624 (E_RNA) where: Base-Base interactions energy: -1496.303 where: short stacking energy: -595.276 Base-Backbone interact. energy: 1.310 local terms energy: -574.871662 where: bonds (distance) C4'-P energy: -114.806 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -110.725 flat angles P-C4'-P energy: -91.063 tors. eta vs tors. theta energy: -154.189 Dist. restrs. and SS energy: 4.939 (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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2861.655071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.655071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.800436 (E_RNA) where: Base-Base interactions energy: -1997.111 where: short stacking energy: -844.727 Base-Backbone interact. energy: -4.541 local terms energy: -862.148627 where: bonds (distance) C4'-P energy: -161.371 bonds (distance) P-C4' energy: -151.630 flat angles C4'-P-C4' energy: -166.579 flat angles P-C4'-P energy: -115.936 tors. eta vs tors. theta energy: -266.632 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2839.853874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.853874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.712284 (E_RNA) where: Base-Base interactions energy: -2002.006 where: short stacking energy: -845.120 Base-Backbone interact. energy: -3.393 local terms energy: -837.313736 where: bonds (distance) C4'-P energy: -153.578 bonds (distance) P-C4' energy: -145.649 flat angles C4'-P-C4' energy: -164.445 flat angles P-C4'-P energy: -113.376 tors. eta vs tors. theta energy: -260.266 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2737.211208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.211208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.052838 (E_RNA) where: Base-Base interactions energy: -1945.401 where: short stacking energy: -842.009 Base-Backbone interact. energy: -0.872 local terms energy: -796.779211 where: bonds (distance) C4'-P energy: -122.676 bonds (distance) P-C4' energy: -139.647 flat angles C4'-P-C4' energy: -172.272 flat angles P-C4'-P energy: -114.265 tors. eta vs tors. theta energy: -247.919 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2676.157643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.157643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.317956 (E_RNA) where: Base-Base interactions energy: -1885.669 where: short stacking energy: -795.828 Base-Backbone interact. energy: -2.761 local terms energy: -789.888491 where: bonds (distance) C4'-P energy: -128.528 bonds (distance) P-C4' energy: -132.583 flat angles C4'-P-C4' energy: -166.886 flat angles P-C4'-P energy: -101.844 tors. eta vs tors. theta energy: -260.047 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2486.804920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.804920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.441524 (E_RNA) where: Base-Base interactions energy: -1753.324 where: short stacking energy: -752.033 Base-Backbone interact. energy: 0.065 local terms energy: -736.183156 where: bonds (distance) C4'-P energy: -119.254 bonds (distance) P-C4' energy: -127.044 flat angles C4'-P-C4' energy: -154.626 flat angles P-C4'-P energy: -114.150 tors. eta vs tors. theta energy: -221.109 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2533.857724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.857724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.022134 (E_RNA) where: Base-Base interactions energy: -1820.959 where: short stacking energy: -768.705 Base-Backbone interact. energy: -0.280 local terms energy: -714.782615 where: bonds (distance) C4'-P energy: -133.734 bonds (distance) P-C4' energy: -122.711 flat angles C4'-P-C4' energy: -163.475 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -220.149 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2374.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.101565 (E_RNA) where: Base-Base interactions energy: -1696.848 where: short stacking energy: -687.217 Base-Backbone interact. energy: -0.452 local terms energy: -680.801118 where: bonds (distance) C4'-P energy: -114.103 bonds (distance) P-C4' energy: -111.892 flat angles C4'-P-C4' energy: -155.481 flat angles P-C4'-P energy: -94.774 tors. eta vs tors. theta energy: -204.550 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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2288.835819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.835819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.420087 (E_RNA) where: Base-Base interactions energy: -1636.941 where: short stacking energy: -679.485 Base-Backbone interact. energy: -0.415 local terms energy: -655.064221 where: bonds (distance) C4'-P energy: -121.336 bonds (distance) P-C4' energy: -124.110 flat angles C4'-P-C4' energy: -139.891 flat angles P-C4'-P energy: -72.661 tors. eta vs tors. theta energy: -197.066 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -2215.199832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.199832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.276194 (E_RNA) where: Base-Base interactions energy: -1562.025 where: short stacking energy: -653.118 Base-Backbone interact. energy: 0.529 local terms energy: -660.780004 where: bonds (distance) C4'-P energy: -104.469 bonds (distance) P-C4' energy: -141.876 flat angles C4'-P-C4' energy: -137.140 flat angles P-C4'-P energy: -78.246 tors. eta vs tors. theta energy: -199.050 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. 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: -2073.873919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.873919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.316915 (E_RNA) where: Base-Base interactions energy: -1476.157 where: short stacking energy: -604.965 Base-Backbone interact. energy: -1.480 local terms energy: -601.679823 where: bonds (distance) C4'-P energy: -118.732 bonds (distance) P-C4' energy: -99.915 flat angles C4'-P-C4' energy: -142.047 flat angles P-C4'-P energy: -71.312 tors. eta vs tors. theta energy: -169.674 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2839.836381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.836381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.728857 (E_RNA) where: Base-Base interactions energy: -1988.203 where: short stacking energy: -836.651 Base-Backbone interact. energy: -1.385 local terms energy: -853.140939 where: bonds (distance) C4'-P energy: -154.206 bonds (distance) P-C4' energy: -151.217 flat angles C4'-P-C4' energy: -169.855 flat angles P-C4'-P energy: -127.983 tors. eta vs tors. theta energy: -249.880 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2805.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.312458 (E_RNA) where: Base-Base interactions energy: -2007.518 where: short stacking energy: -843.676 Base-Backbone interact. energy: -0.490 local terms energy: -801.304633 where: bonds (distance) C4'-P energy: -149.800 bonds (distance) P-C4' energy: -136.132 flat angles C4'-P-C4' energy: -159.103 flat angles P-C4'-P energy: -101.711 tors. eta vs tors. theta energy: -254.559 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2727.872627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.872627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.500427 (E_RNA) where: Base-Base interactions energy: -1900.016 where: short stacking energy: -835.682 Base-Backbone interact. energy: 0.349 local terms energy: -832.833326 where: bonds (distance) C4'-P energy: -142.849 bonds (distance) P-C4' energy: -142.435 flat angles C4'-P-C4' energy: -163.245 flat angles P-C4'-P energy: -122.407 tors. eta vs tors. theta energy: -261.897 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2646.378486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.378486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.854380 (E_RNA) where: Base-Base interactions energy: -1888.497 where: short stacking energy: -780.199 Base-Backbone interact. energy: -1.790 local terms energy: -759.567352 where: bonds (distance) C4'-P energy: -119.868 bonds (distance) P-C4' energy: -132.960 flat angles C4'-P-C4' energy: -161.280 flat angles P-C4'-P energy: -105.634 tors. eta vs tors. theta energy: -239.826 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2509.472193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.472193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.477770 (E_RNA) where: Base-Base interactions energy: -1756.455 where: short stacking energy: -738.176 Base-Backbone interact. energy: 0.274 local terms energy: -755.296764 where: bonds (distance) C4'-P energy: -131.582 bonds (distance) P-C4' energy: -134.796 flat angles C4'-P-C4' energy: -157.695 flat angles P-C4'-P energy: -115.236 tors. eta vs tors. theta energy: -215.988 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2530.333121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.333121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.915403 (E_RNA) where: Base-Base interactions energy: -1793.377 where: short stacking energy: -746.586 Base-Backbone interact. energy: 0.091 local terms energy: -740.629350 where: bonds (distance) C4'-P energy: -131.121 bonds (distance) P-C4' energy: -141.273 flat angles C4'-P-C4' energy: -145.987 flat angles P-C4'-P energy: -90.839 tors. eta vs tors. theta energy: -231.409 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2408.485462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.485462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.339050 (E_RNA) where: Base-Base interactions energy: -1711.743 where: short stacking energy: -715.242 Base-Backbone interact. energy: -2.331 local terms energy: -697.265137 where: bonds (distance) C4'-P energy: -115.805 bonds (distance) P-C4' energy: -131.554 flat angles C4'-P-C4' energy: -140.757 flat angles P-C4'-P energy: -96.883 tors. eta vs tors. theta energy: -212.266 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2309.573946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.573946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.011053 (E_RNA) where: Base-Base interactions energy: -1615.720 where: short stacking energy: -653.148 Base-Backbone interact. energy: -0.798 local terms energy: -698.493270 where: bonds (distance) C4'-P energy: -135.328 bonds (distance) P-C4' energy: -115.101 flat angles C4'-P-C4' energy: -143.574 flat angles P-C4'-P energy: -110.762 tors. eta vs tors. theta energy: -193.728 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2205.860824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.860824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.858937 (E_RNA) where: Base-Base interactions energy: -1589.322 where: short stacking energy: -671.111 Base-Backbone interact. energy: -1.843 local terms energy: -625.694454 where: bonds (distance) C4'-P energy: -100.049 bonds (distance) P-C4' energy: -99.816 flat angles C4'-P-C4' energy: -141.875 flat angles P-C4'-P energy: -96.373 tors. eta vs tors. theta energy: -187.581 Dist. restrs. and SS energy: 10.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -2101.118141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.118141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.313810 (E_RNA) where: Base-Base interactions energy: -1503.279 where: short stacking energy: -605.759 Base-Backbone interact. energy: -2.360 local terms energy: -599.675026 where: bonds (distance) C4'-P energy: -94.435 bonds (distance) P-C4' energy: -116.186 flat angles C4'-P-C4' energy: -134.262 flat angles P-C4'-P energy: -81.565 tors. eta vs tors. theta energy: -173.227 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2876.035696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.035696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.594037 (E_RNA) where: Base-Base interactions energy: -2030.988 where: short stacking energy: -849.261 Base-Backbone interact. energy: -3.137 local terms energy: -845.469222 where: bonds (distance) C4'-P energy: -159.198 bonds (distance) P-C4' energy: -144.011 flat angles C4'-P-C4' energy: -177.367 flat angles P-C4'-P energy: -113.010 tors. eta vs tors. theta energy: -251.883 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2793.938752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.938752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.279715 (E_RNA) where: Base-Base interactions energy: -1968.558 where: short stacking energy: -850.248 Base-Backbone interact. energy: -1.357 local terms energy: -825.364590 where: bonds (distance) C4'-P energy: -131.307 bonds (distance) P-C4' energy: -152.094 flat angles C4'-P-C4' energy: -173.305 flat angles P-C4'-P energy: -115.935 tors. eta vs tors. theta energy: -252.724 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2749.395041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.395041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.316632 (E_RNA) where: Base-Base interactions energy: -1932.609 where: short stacking energy: -837.612 Base-Backbone interact. energy: -2.681 local terms energy: -820.026158 where: bonds (distance) C4'-P energy: -144.353 bonds (distance) P-C4' energy: -147.727 flat angles C4'-P-C4' energy: -157.917 flat angles P-C4'-P energy: -118.654 tors. eta vs tors. theta energy: -251.375 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2648.780978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.780978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.568317 (E_RNA) where: Base-Base interactions energy: -1893.545 where: short stacking energy: -778.777 Base-Backbone interact. energy: 0.657 local terms energy: -759.679994 where: bonds (distance) C4'-P energy: -130.020 bonds (distance) P-C4' energy: -134.562 flat angles C4'-P-C4' energy: -154.473 flat angles P-C4'-P energy: -104.910 tors. eta vs tors. theta energy: -235.715 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2498.866274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.866274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.921913 (E_RNA) where: Base-Base interactions energy: -1794.196 where: short stacking energy: -781.070 Base-Backbone interact. energy: -0.902 local terms energy: -705.824316 where: bonds (distance) C4'-P energy: -109.503 bonds (distance) P-C4' energy: -120.385 flat angles C4'-P-C4' energy: -163.758 flat angles P-C4'-P energy: -91.286 tors. eta vs tors. theta energy: -220.891 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2506.100511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.100511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.982356 (E_RNA) where: Base-Base interactions energy: -1780.124 where: short stacking energy: -749.868 Base-Backbone interact. energy: 4.255 local terms energy: -732.113232 where: bonds (distance) C4'-P energy: -128.168 bonds (distance) P-C4' energy: -132.750 flat angles C4'-P-C4' energy: -157.672 flat angles P-C4'-P energy: -93.911 tors. eta vs tors. theta energy: -219.613 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2397.690375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.690375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.134075 (E_RNA) where: Base-Base interactions energy: -1699.033 where: short stacking energy: -702.714 Base-Backbone interact. energy: -1.724 local terms energy: -700.377395 where: bonds (distance) C4'-P energy: -131.834 bonds (distance) P-C4' energy: -130.819 flat angles C4'-P-C4' energy: -152.732 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -198.029 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2350.848990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.848990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.205107 (E_RNA) where: Base-Base interactions energy: -1684.379 where: short stacking energy: -713.488 Base-Backbone interact. energy: -0.811 local terms energy: -668.014913 where: bonds (distance) C4'-P energy: -115.769 bonds (distance) P-C4' energy: -121.899 flat angles C4'-P-C4' energy: -158.792 flat angles P-C4'-P energy: -73.405 tors. eta vs tors. theta energy: -198.150 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2306.589424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.589424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.290958 (E_RNA) where: Base-Base interactions energy: -1671.155 where: short stacking energy: -687.082 Base-Backbone interact. energy: 1.077 local terms energy: -643.213094 where: bonds (distance) C4'-P energy: -94.956 bonds (distance) P-C4' energy: -108.707 flat angles C4'-P-C4' energy: -138.329 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: -208.604 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -2147.289602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.289602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.293830 (E_RNA) where: Base-Base interactions energy: -1546.956 where: short stacking energy: -623.378 Base-Backbone interact. energy: -0.207 local terms energy: -604.131531 where: bonds (distance) C4'-P energy: -104.202 bonds (distance) P-C4' energy: -100.166 flat angles C4'-P-C4' energy: -140.043 flat angles P-C4'-P energy: -88.614 tors. eta vs tors. theta energy: -171.106 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2881.511031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.511031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.577293 (E_RNA) where: Base-Base interactions energy: -2037.901 where: short stacking energy: -870.615 Base-Backbone interact. energy: -2.656 local terms energy: -844.020287 where: bonds (distance) C4'-P energy: -141.826 bonds (distance) P-C4' energy: -142.151 flat angles C4'-P-C4' energy: -177.505 flat angles P-C4'-P energy: -127.050 tors. eta vs tors. theta energy: -255.489 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2795.150815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.150815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.965138 (E_RNA) where: Base-Base interactions energy: -1944.367 where: short stacking energy: -830.206 Base-Backbone interact. energy: -1.850 local terms energy: -851.748554 where: bonds (distance) C4'-P energy: -148.627 bonds (distance) P-C4' energy: -150.002 flat angles C4'-P-C4' energy: -184.091 flat angles P-C4'-P energy: -122.391 tors. eta vs tors. theta energy: -246.638 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2728.878641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.878641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.016550 (E_RNA) where: Base-Base interactions energy: -1910.022 where: short stacking energy: -831.860 Base-Backbone interact. energy: 2.120 local terms energy: -827.114020 where: bonds (distance) C4'-P energy: -142.867 bonds (distance) P-C4' energy: -145.866 flat angles C4'-P-C4' energy: -164.242 flat angles P-C4'-P energy: -119.009 tors. eta vs tors. theta energy: -255.129 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2691.823427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.823427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.374125 (E_RNA) where: Base-Base interactions energy: -1921.943 where: short stacking energy: -820.902 Base-Backbone interact. energy: -2.739 local terms energy: -769.692841 where: bonds (distance) C4'-P energy: -116.908 bonds (distance) P-C4' energy: -129.764 flat angles C4'-P-C4' energy: -161.188 flat angles P-C4'-P energy: -112.546 tors. eta vs tors. theta energy: -249.288 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2498.800535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.800535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.542833 (E_RNA) where: Base-Base interactions energy: -1743.620 where: short stacking energy: -782.672 Base-Backbone interact. energy: 0.128 local terms energy: -757.050837 where: bonds (distance) C4'-P energy: -132.922 bonds (distance) P-C4' energy: -140.744 flat angles C4'-P-C4' energy: -149.898 flat angles P-C4'-P energy: -104.954 tors. eta vs tors. theta energy: -228.533 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2551.352555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.352555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.034169 (E_RNA) where: Base-Base interactions energy: -1796.554 where: short stacking energy: -769.025 Base-Backbone interact. energy: -1.300 local terms energy: -755.179954 where: bonds (distance) C4'-P energy: -132.471 bonds (distance) P-C4' energy: -128.411 flat angles C4'-P-C4' energy: -160.631 flat angles P-C4'-P energy: -100.408 tors. eta vs tors. theta energy: -233.259 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2357.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.871040 (E_RNA) where: Base-Base interactions energy: -1684.311 where: short stacking energy: -702.958 Base-Backbone interact. energy: -4.387 local terms energy: -674.173324 where: bonds (distance) C4'-P energy: -104.222 bonds (distance) P-C4' energy: -122.669 flat angles C4'-P-C4' energy: -149.428 flat angles P-C4'-P energy: -88.379 tors. eta vs tors. theta energy: -209.475 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2341.870074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.870074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.612250 (E_RNA) where: Base-Base interactions energy: -1663.322 where: short stacking energy: -699.719 Base-Backbone interact. energy: -0.754 local terms energy: -680.535460 where: bonds (distance) C4'-P energy: -130.832 bonds (distance) P-C4' energy: -128.692 flat angles C4'-P-C4' energy: -131.747 flat angles P-C4'-P energy: -82.755 tors. eta vs tors. theta energy: -206.509 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2192.554165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.554165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.509740 (E_RNA) where: Base-Base interactions energy: -1576.778 where: short stacking energy: -640.372 Base-Backbone interact. energy: -2.708 local terms energy: -624.022777 where: bonds (distance) C4'-P energy: -105.814 bonds (distance) P-C4' energy: -103.661 flat angles C4'-P-C4' energy: -146.554 flat angles P-C4'-P energy: -79.018 tors. eta vs tors. theta energy: -188.977 Dist. restrs. and SS energy: 10.956 (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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -2142.357062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.357062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.949588 (E_RNA) where: Base-Base interactions energy: -1522.695 where: short stacking energy: -621.454 Base-Backbone interact. energy: -2.960 local terms energy: -621.295135 where: bonds (distance) C4'-P energy: -92.764 bonds (distance) P-C4' energy: -119.900 flat angles C4'-P-C4' energy: -140.025 flat angles P-C4'-P energy: -83.201 tors. eta vs tors. theta energy: -185.405 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2864.047214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.047214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.606657 (E_RNA) where: Base-Base interactions energy: -2022.286 where: short stacking energy: -873.888 Base-Backbone interact. energy: -1.089 local terms energy: -847.231160 where: bonds (distance) C4'-P energy: -143.122 bonds (distance) P-C4' energy: -137.209 flat angles C4'-P-C4' energy: -181.569 flat angles P-C4'-P energy: -116.330 tors. eta vs tors. theta energy: -269.001 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2789.194536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.194536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.893681 (E_RNA) where: Base-Base interactions energy: -1951.017 where: short stacking energy: -850.651 Base-Backbone interact. energy: -3.543 local terms energy: -836.333781 where: bonds (distance) C4'-P energy: -142.195 bonds (distance) P-C4' energy: -149.333 flat angles C4'-P-C4' energy: -165.723 flat angles P-C4'-P energy: -118.844 tors. eta vs tors. theta energy: -260.238 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2735.871292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.871292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.810648 (E_RNA) where: Base-Base interactions energy: -1958.302 where: short stacking energy: -816.815 Base-Backbone interact. energy: -2.828 local terms energy: -780.680688 where: bonds (distance) C4'-P energy: -142.259 bonds (distance) P-C4' energy: -127.375 flat angles C4'-P-C4' energy: -157.596 flat angles P-C4'-P energy: -102.779 tors. eta vs tors. theta energy: -250.673 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2663.195741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.195741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.569460 (E_RNA) where: Base-Base interactions energy: -1866.786 where: short stacking energy: -789.445 Base-Backbone interact. energy: -2.327 local terms energy: -797.456843 where: bonds (distance) C4'-P energy: -142.327 bonds (distance) P-C4' energy: -137.841 flat angles C4'-P-C4' energy: -167.472 flat angles P-C4'-P energy: -101.622 tors. eta vs tors. theta energy: -248.196 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2543.375234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.375234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.699926 (E_RNA) where: Base-Base interactions energy: -1756.455 where: short stacking energy: -752.592 Base-Backbone interact. energy: 2.193 local terms energy: -791.437226 where: bonds (distance) C4'-P energy: -150.215 bonds (distance) P-C4' energy: -142.690 flat angles C4'-P-C4' energy: -165.886 flat angles P-C4'-P energy: -102.069 tors. eta vs tors. theta energy: -230.577 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2435.216699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.216699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.057114 (E_RNA) where: Base-Base interactions energy: -1710.107 where: short stacking energy: -720.614 Base-Backbone interact. energy: 1.408 local terms energy: -733.358873 where: bonds (distance) C4'-P energy: -122.204 bonds (distance) P-C4' energy: -141.300 flat angles C4'-P-C4' energy: -150.225 flat angles P-C4'-P energy: -93.218 tors. eta vs tors. theta energy: -226.413 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: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2306.950500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.950500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.237642 (E_RNA) where: Base-Base interactions energy: -1608.049 where: short stacking energy: -681.069 Base-Backbone interact. energy: -2.035 local terms energy: -701.153215 where: bonds (distance) C4'-P energy: -120.132 bonds (distance) P-C4' energy: -139.751 flat angles C4'-P-C4' energy: -147.829 flat angles P-C4'-P energy: -85.807 tors. eta vs tors. theta energy: -207.634 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2312.199564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.199564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.427810 (E_RNA) where: Base-Base interactions energy: -1630.062 where: short stacking energy: -674.512 Base-Backbone interact. energy: -1.880 local terms energy: -684.486419 where: bonds (distance) C4'-P energy: -122.298 bonds (distance) P-C4' energy: -118.168 flat angles C4'-P-C4' energy: -133.608 flat angles P-C4'-P energy: -104.921 tors. eta vs tors. theta energy: -205.491 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2213.779887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.779887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.059610 (E_RNA) where: Base-Base interactions energy: -1560.963 where: short stacking energy: -652.968 Base-Backbone interact. energy: -1.008 local terms energy: -658.088398 where: bonds (distance) C4'-P energy: -134.504 bonds (distance) P-C4' energy: -106.813 flat angles C4'-P-C4' energy: -142.403 flat angles P-C4'-P energy: -79.232 tors. eta vs tors. theta energy: -195.136 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -2119.897856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.897856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.914214 (E_RNA) where: Base-Base interactions energy: -1511.899 where: short stacking energy: -610.568 Base-Backbone interact. energy: 0.360 local terms energy: -612.374663 where: bonds (distance) C4'-P energy: -119.393 bonds (distance) P-C4' energy: -105.194 flat angles C4'-P-C4' energy: -124.834 flat angles P-C4'-P energy: -81.884 tors. eta vs tors. theta energy: -181.069 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2866.145138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.145138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.990195 (E_RNA) where: Base-Base interactions energy: -2025.564 where: short stacking energy: -881.667 Base-Backbone interact. energy: -4.998 local terms energy: -839.428395 where: bonds (distance) C4'-P energy: -131.089 bonds (distance) P-C4' energy: -150.938 flat angles C4'-P-C4' energy: -178.254 flat angles P-C4'-P energy: -115.301 tors. eta vs tors. theta energy: -263.847 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2787.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.878083 (E_RNA) where: Base-Base interactions energy: -1965.529 where: short stacking energy: -844.188 Base-Backbone interact. energy: -1.780 local terms energy: -822.569116 where: bonds (distance) C4'-P energy: -139.983 bonds (distance) P-C4' energy: -130.574 flat angles C4'-P-C4' energy: -176.870 flat angles P-C4'-P energy: -114.033 tors. eta vs tors. theta energy: -261.108 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2735.501765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.501765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.204130 (E_RNA) where: Base-Base interactions energy: -1931.401 where: short stacking energy: -821.228 Base-Backbone interact. energy: -3.067 local terms energy: -804.735352 where: bonds (distance) C4'-P energy: -133.564 bonds (distance) P-C4' energy: -126.947 flat angles C4'-P-C4' energy: -170.791 flat angles P-C4'-P energy: -118.710 tors. eta vs tors. theta energy: -254.723 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2675.617705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.617705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.726469 (E_RNA) where: Base-Base interactions energy: -1883.296 where: short stacking energy: -801.018 Base-Backbone interact. energy: -3.971 local terms energy: -791.458867 where: bonds (distance) C4'-P energy: -130.655 bonds (distance) P-C4' energy: -130.770 flat angles C4'-P-C4' energy: -161.976 flat angles P-C4'-P energy: -121.015 tors. eta vs tors. theta energy: -247.044 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2585.088797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.088797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.776279 (E_RNA) where: Base-Base interactions energy: -1826.326 where: short stacking energy: -793.692 Base-Backbone interact. energy: -0.096 local terms energy: -760.354114 where: bonds (distance) C4'-P energy: -119.203 bonds (distance) P-C4' energy: -144.269 flat angles C4'-P-C4' energy: -152.933 flat angles P-C4'-P energy: -106.984 tors. eta vs tors. theta energy: -236.964 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2432.514513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.514513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.203560 (E_RNA) where: Base-Base interactions energy: -1690.133 where: short stacking energy: -716.358 Base-Backbone interact. energy: -1.992 local terms energy: -746.078722 where: bonds (distance) C4'-P energy: -135.743 bonds (distance) P-C4' energy: -147.187 flat angles C4'-P-C4' energy: -154.013 flat angles P-C4'-P energy: -96.739 tors. eta vs tors. theta energy: -212.397 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2332.360338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.360338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.613909 (E_RNA) where: Base-Base interactions energy: -1635.093 where: short stacking energy: -677.576 Base-Backbone interact. energy: -0.710 local terms energy: -700.810404 where: bonds (distance) C4'-P energy: -133.590 bonds (distance) P-C4' energy: -129.591 flat angles C4'-P-C4' energy: -149.824 flat angles P-C4'-P energy: -90.228 tors. eta vs tors. theta energy: -197.577 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2353.202040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.202040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.707307 (E_RNA) where: Base-Base interactions energy: -1676.785 where: short stacking energy: -694.946 Base-Backbone interact. energy: -2.178 local terms energy: -677.744171 where: bonds (distance) C4'-P energy: -119.547 bonds (distance) P-C4' energy: -125.856 flat angles C4'-P-C4' energy: -142.665 flat angles P-C4'-P energy: -79.898 tors. eta vs tors. theta energy: -209.779 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2235.400208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.400208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.288847 (E_RNA) where: Base-Base interactions energy: -1586.870 where: short stacking energy: -611.600 Base-Backbone interact. energy: 0.885 local terms energy: -652.303574 where: bonds (distance) C4'-P energy: -101.532 bonds (distance) P-C4' energy: -109.020 flat angles C4'-P-C4' energy: -153.344 flat angles P-C4'-P energy: -92.012 tors. eta vs tors. theta energy: -196.395 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -2138.536784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.536784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.496864 (E_RNA) where: Base-Base interactions energy: -1516.316 where: short stacking energy: -612.969 Base-Backbone interact. energy: 2.941 local terms energy: -632.122010 where: bonds (distance) C4'-P energy: -125.682 bonds (distance) P-C4' energy: -121.855 flat angles C4'-P-C4' energy: -122.861 flat angles P-C4'-P energy: -80.500 tors. eta vs tors. theta energy: -181.224 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2897.127033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.127033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.741316 (E_RNA) where: Base-Base interactions energy: -2029.701 where: short stacking energy: -886.256 Base-Backbone interact. energy: -1.107 local terms energy: -869.933197 where: bonds (distance) C4'-P energy: -166.249 bonds (distance) P-C4' energy: -156.665 flat angles C4'-P-C4' energy: -168.685 flat angles P-C4'-P energy: -120.162 tors. eta vs tors. theta energy: -258.171 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2787.709631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.709631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.038299 (E_RNA) where: Base-Base interactions energy: -1971.782 where: short stacking energy: -833.252 Base-Backbone interact. energy: -4.021 local terms energy: -813.235714 where: bonds (distance) C4'-P energy: -139.221 bonds (distance) P-C4' energy: -136.782 flat angles C4'-P-C4' energy: -169.325 flat angles P-C4'-P energy: -117.115 tors. eta vs tors. theta energy: -250.793 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2765.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.997165 (E_RNA) where: Base-Base interactions energy: -1951.252 where: short stacking energy: -839.135 Base-Backbone interact. energy: -3.254 local terms energy: -815.490825 where: bonds (distance) C4'-P energy: -143.634 bonds (distance) P-C4' energy: -132.619 flat angles C4'-P-C4' energy: -166.654 flat angles P-C4'-P energy: -125.412 tors. eta vs tors. theta energy: -247.172 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2690.638433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.638433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.850393 (E_RNA) where: Base-Base interactions energy: -1899.004 where: short stacking energy: -810.560 Base-Backbone interact. energy: -2.294 local terms energy: -792.552131 where: bonds (distance) C4'-P energy: -121.639 bonds (distance) P-C4' energy: -141.895 flat angles C4'-P-C4' energy: -163.136 flat angles P-C4'-P energy: -114.151 tors. eta vs tors. theta energy: -251.732 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: 406 Temperature: 1.100000 Total energy: -2580.900603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.900603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.601838 (E_RNA) where: Base-Base interactions energy: -1810.492 where: short stacking energy: -776.588 Base-Backbone interact. energy: 1.589 local terms energy: -777.698503 where: bonds (distance) C4'-P energy: -139.965 bonds (distance) P-C4' energy: -140.513 flat angles C4'-P-C4' energy: -162.754 flat angles P-C4'-P energy: -101.300 tors. eta vs tors. theta energy: -233.166 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2441.341785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.341785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.019441 (E_RNA) where: Base-Base interactions energy: -1744.972 where: short stacking energy: -731.095 Base-Backbone interact. energy: -3.736 local terms energy: -697.311057 where: bonds (distance) C4'-P energy: -110.251 bonds (distance) P-C4' energy: -110.557 flat angles C4'-P-C4' energy: -152.266 flat angles P-C4'-P energy: -107.906 tors. eta vs tors. theta energy: -216.331 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: 406 Temperature: 1.200000 Total energy: -2394.881333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.881333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.845115 (E_RNA) where: Base-Base interactions energy: -1693.464 where: short stacking energy: -696.608 Base-Backbone interact. energy: -2.740 local terms energy: -702.641360 where: bonds (distance) C4'-P energy: -111.584 bonds (distance) P-C4' energy: -143.118 flat angles C4'-P-C4' energy: -148.920 flat angles P-C4'-P energy: -87.850 tors. eta vs tors. theta energy: -211.170 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: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2297.456685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.456685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.334019 (E_RNA) where: Base-Base interactions energy: -1616.388 where: short stacking energy: -699.036 Base-Backbone interact. energy: -3.565 local terms energy: -681.381056 where: bonds (distance) C4'-P energy: -113.419 bonds (distance) P-C4' energy: -120.970 flat angles C4'-P-C4' energy: -142.779 flat angles P-C4'-P energy: -94.038 tors. eta vs tors. theta energy: -210.174 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -2232.431189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.431189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.204448 (E_RNA) where: Base-Base interactions energy: -1596.050 where: short stacking energy: -682.280 Base-Backbone interact. energy: -0.605 local terms energy: -643.549397 where: bonds (distance) C4'-P energy: -119.161 bonds (distance) P-C4' energy: -106.948 flat angles C4'-P-C4' energy: -133.073 flat angles P-C4'-P energy: -74.704 tors. eta vs tors. theta energy: -209.663 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -2062.975613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.975613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.449431 (E_RNA) where: Base-Base interactions energy: -1422.049 where: short stacking energy: -589.645 Base-Backbone interact. energy: -2.099 local terms energy: -647.301946 where: bonds (distance) C4'-P energy: -106.710 bonds (distance) P-C4' energy: -130.683 flat angles C4'-P-C4' energy: -145.834 flat angles P-C4'-P energy: -84.391 tors. eta vs tors. theta energy: -179.684 Dist. restrs. and SS energy: 8.474 (S_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: 407 Temperature: 0.900000 Total energy: -2886.622530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.622530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.664129 (E_RNA) where: Base-Base interactions energy: -2027.952 where: short stacking energy: -853.720 Base-Backbone interact. energy: -2.366 local terms energy: -860.346023 where: bonds (distance) C4'-P energy: -146.171 bonds (distance) P-C4' energy: -146.195 flat angles C4'-P-C4' energy: -174.790 flat angles P-C4'-P energy: -126.787 tors. eta vs tors. theta energy: -266.403 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2794.055527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.055527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.942447 (E_RNA) where: Base-Base interactions energy: -1943.560 where: short stacking energy: -829.193 Base-Backbone interact. energy: -4.014 local terms energy: -852.368777 where: bonds (distance) C4'-P energy: -150.524 bonds (distance) P-C4' energy: -147.825 flat angles C4'-P-C4' energy: -173.600 flat angles P-C4'-P energy: -124.647 tors. eta vs tors. theta energy: -255.772 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2736.716174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.716174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.370141 (E_RNA) where: Base-Base interactions energy: -1968.941 where: short stacking energy: -833.368 Base-Backbone interact. energy: -5.765 local terms energy: -767.663831 where: bonds (distance) C4'-P energy: -126.875 bonds (distance) P-C4' energy: -146.610 flat angles C4'-P-C4' energy: -157.460 flat angles P-C4'-P energy: -95.705 tors. eta vs tors. theta energy: -241.015 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2701.899947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.899947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.206525 (E_RNA) where: Base-Base interactions energy: -1901.152 where: short stacking energy: -819.126 Base-Backbone interact. energy: -4.238 local terms energy: -798.817004 where: bonds (distance) C4'-P energy: -137.986 bonds (distance) P-C4' energy: -140.600 flat angles C4'-P-C4' energy: -156.851 flat angles P-C4'-P energy: -110.449 tors. eta vs tors. theta energy: -252.931 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2586.685578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.685578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.103131 (E_RNA) where: Base-Base interactions energy: -1827.613 where: short stacking energy: -806.621 Base-Backbone interact. energy: 2.026 local terms energy: -765.516092 where: bonds (distance) C4'-P energy: -127.205 bonds (distance) P-C4' energy: -130.950 flat angles C4'-P-C4' energy: -164.424 flat angles P-C4'-P energy: -105.587 tors. eta vs tors. theta energy: -237.350 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2436.471375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.471375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.202572 (E_RNA) where: Base-Base interactions energy: -1689.320 where: short stacking energy: -687.721 Base-Backbone interact. energy: -1.143 local terms energy: -747.739802 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -130.820 flat angles C4'-P-C4' energy: -146.479 flat angles P-C4'-P energy: -109.588 tors. eta vs tors. theta energy: -215.122 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2404.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.058469 (E_RNA) where: Base-Base interactions energy: -1709.296 where: short stacking energy: -728.169 Base-Backbone interact. energy: -1.096 local terms energy: -695.665932 where: bonds (distance) C4'-P energy: -131.458 bonds (distance) P-C4' energy: -102.192 flat angles C4'-P-C4' energy: -146.520 flat angles P-C4'-P energy: -102.046 tors. eta vs tors. theta energy: -213.450 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2340.599121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.599121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.747638 (E_RNA) where: Base-Base interactions energy: -1616.162 where: short stacking energy: -696.906 Base-Backbone interact. energy: -2.211 local terms energy: -725.374610 where: bonds (distance) C4'-P energy: -136.154 bonds (distance) P-C4' energy: -118.912 flat angles C4'-P-C4' energy: -150.591 flat angles P-C4'-P energy: -108.589 tors. eta vs tors. theta energy: -211.129 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -2228.606033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.606033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.104396 (E_RNA) where: Base-Base interactions energy: -1563.300 where: short stacking energy: -649.764 Base-Backbone interact. energy: -5.196 local terms energy: -663.608871 where: bonds (distance) C4'-P energy: -109.297 bonds (distance) P-C4' energy: -127.720 flat angles C4'-P-C4' energy: -149.403 flat angles P-C4'-P energy: -73.682 tors. eta vs tors. theta energy: -203.507 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -2097.743905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.743905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.610330 (E_RNA) where: Base-Base interactions energy: -1493.073 where: short stacking energy: -635.676 Base-Backbone interact. energy: 4.065 local terms energy: -612.602693 where: bonds (distance) C4'-P energy: -110.530 bonds (distance) P-C4' energy: -103.093 flat angles C4'-P-C4' energy: -137.354 flat angles P-C4'-P energy: -81.904 tors. eta vs tors. theta energy: -179.722 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2885.259333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.259333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.854756 (E_RNA) where: Base-Base interactions energy: -2035.221 where: short stacking energy: -854.905 Base-Backbone interact. energy: -2.408 local terms energy: -851.225375 where: bonds (distance) C4'-P energy: -153.988 bonds (distance) P-C4' energy: -156.817 flat angles C4'-P-C4' energy: -168.244 flat angles P-C4'-P energy: -117.110 tors. eta vs tors. theta energy: -255.066 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2769.535779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.535779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.735199 (E_RNA) where: Base-Base interactions energy: -1947.517 where: short stacking energy: -847.777 Base-Backbone interact. energy: -1.675 local terms energy: -827.543044 where: bonds (distance) C4'-P energy: -127.070 bonds (distance) P-C4' energy: -138.379 flat angles C4'-P-C4' energy: -181.048 flat angles P-C4'-P energy: -120.796 tors. eta vs tors. theta energy: -260.250 Dist. restrs. and SS energy: 7.199 (S_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: 408 Temperature: 1.000000 Total energy: -2762.724134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.724134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.671870 (E_RNA) where: Base-Base interactions energy: -1928.380 where: short stacking energy: -839.501 Base-Backbone interact. energy: -2.770 local terms energy: -835.522252 where: bonds (distance) C4'-P energy: -147.665 bonds (distance) P-C4' energy: -141.642 flat angles C4'-P-C4' energy: -161.281 flat angles P-C4'-P energy: -127.547 tors. eta vs tors. theta energy: -257.387 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2696.823250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.823250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.898489 (E_RNA) where: Base-Base interactions energy: -1909.542 where: short stacking energy: -794.029 Base-Backbone interact. energy: -2.034 local terms energy: -787.323331 where: bonds (distance) C4'-P energy: -131.401 bonds (distance) P-C4' energy: -133.593 flat angles C4'-P-C4' energy: -164.995 flat angles P-C4'-P energy: -114.610 tors. eta vs tors. theta energy: -242.724 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2587.497776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.497776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.577876 (E_RNA) where: Base-Base interactions energy: -1832.909 where: short stacking energy: -807.054 Base-Backbone interact. energy: -1.071 local terms energy: -757.596990 where: bonds (distance) C4'-P energy: -120.794 bonds (distance) P-C4' energy: -128.487 flat angles C4'-P-C4' energy: -161.631 flat angles P-C4'-P energy: -101.605 tors. eta vs tors. theta energy: -245.079 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2416.485550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.485550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.758985 (E_RNA) where: Base-Base interactions energy: -1715.927 where: short stacking energy: -727.487 Base-Backbone interact. energy: -2.378 local terms energy: -700.453845 where: bonds (distance) C4'-P energy: -113.862 bonds (distance) P-C4' energy: -133.481 flat angles C4'-P-C4' energy: -158.770 flat angles P-C4'-P energy: -76.883 tors. eta vs tors. theta energy: -217.458 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2434.818252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.818252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.858736 (E_RNA) where: Base-Base interactions energy: -1711.369 where: short stacking energy: -719.594 Base-Backbone interact. energy: -1.781 local terms energy: -724.708928 where: bonds (distance) C4'-P energy: -109.166 bonds (distance) P-C4' energy: -133.524 flat angles C4'-P-C4' energy: -157.315 flat angles P-C4'-P energy: -107.610 tors. eta vs tors. theta energy: -217.095 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2305.437949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.437949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.295313 (E_RNA) where: Base-Base interactions energy: -1645.291 where: short stacking energy: -694.093 Base-Backbone interact. energy: -1.236 local terms energy: -660.767706 where: bonds (distance) C4'-P energy: -101.642 bonds (distance) P-C4' energy: -122.434 flat angles C4'-P-C4' energy: -138.698 flat angles P-C4'-P energy: -96.996 tors. eta vs tors. theta energy: -200.998 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: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2214.385269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.385269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.836566 (E_RNA) where: Base-Base interactions energy: -1596.523 where: short stacking energy: -662.009 Base-Backbone interact. energy: -1.520 local terms energy: -618.793977 where: bonds (distance) C4'-P energy: -103.231 bonds (distance) P-C4' energy: -96.340 flat angles C4'-P-C4' energy: -140.816 flat angles P-C4'-P energy: -82.708 tors. eta vs tors. theta energy: -195.698 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -2089.094044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.094044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.606358 (E_RNA) where: Base-Base interactions energy: -1458.705 where: short stacking energy: -588.039 Base-Backbone interact. energy: 1.887 local terms energy: -642.788924 where: bonds (distance) C4'-P energy: -126.456 bonds (distance) P-C4' energy: -120.069 flat angles C4'-P-C4' energy: -147.478 flat angles P-C4'-P energy: -76.809 tors. eta vs tors. theta energy: -171.977 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2887.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.176326 (E_RNA) where: Base-Base interactions energy: -2055.388 where: short stacking energy: -883.207 Base-Backbone interact. energy: -3.132 local terms energy: -831.656213 where: bonds (distance) C4'-P energy: -149.624 bonds (distance) P-C4' energy: -138.378 flat angles C4'-P-C4' energy: -174.492 flat angles P-C4'-P energy: -113.576 tors. eta vs tors. theta energy: -255.586 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2781.988462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.988462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.746503 (E_RNA) where: Base-Base interactions energy: -1954.312 where: short stacking energy: -831.436 Base-Backbone interact. energy: -1.685 local terms energy: -831.749735 where: bonds (distance) C4'-P energy: -142.546 bonds (distance) P-C4' energy: -142.635 flat angles C4'-P-C4' energy: -174.387 flat angles P-C4'-P energy: -117.684 tors. eta vs tors. theta energy: -254.497 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2702.822173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.822173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.541015 (E_RNA) where: Base-Base interactions energy: -1913.989 where: short stacking energy: -835.025 Base-Backbone interact. energy: 2.470 local terms energy: -795.022650 where: bonds (distance) C4'-P energy: -130.177 bonds (distance) P-C4' energy: -141.767 flat angles C4'-P-C4' energy: -167.187 flat angles P-C4'-P energy: -113.836 tors. eta vs tors. theta energy: -242.056 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2686.840996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.840996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.836965 (E_RNA) where: Base-Base interactions energy: -1891.884 where: short stacking energy: -782.479 Base-Backbone interact. energy: -2.136 local terms energy: -795.817094 where: bonds (distance) C4'-P energy: -123.628 bonds (distance) P-C4' energy: -149.352 flat angles C4'-P-C4' energy: -174.073 flat angles P-C4'-P energy: -102.817 tors. eta vs tors. theta energy: -245.946 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2595.074754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.074754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.017782 (E_RNA) where: Base-Base interactions energy: -1858.886 where: short stacking energy: -796.209 Base-Backbone interact. energy: 3.506 local terms energy: -741.637119 where: bonds (distance) C4'-P energy: -135.218 bonds (distance) P-C4' energy: -113.951 flat angles C4'-P-C4' energy: -156.177 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -238.220 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2455.518283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.936236 (E_RNA) where: Base-Base interactions energy: -1741.110 where: short stacking energy: -725.851 Base-Backbone interact. energy: -1.298 local terms energy: -715.528437 where: bonds (distance) C4'-P energy: -115.105 bonds (distance) P-C4' energy: -133.971 flat angles C4'-P-C4' energy: -155.285 flat angles P-C4'-P energy: -102.902 tors. eta vs tors. theta energy: -208.265 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2388.647656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.647656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.777552 (E_RNA) where: Base-Base interactions energy: -1686.525 where: short stacking energy: -699.322 Base-Backbone interact. energy: 2.047 local terms energy: -708.299470 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -120.939 flat angles C4'-P-C4' energy: -159.480 flat angles P-C4'-P energy: -83.648 tors. eta vs tors. theta energy: -211.749 Dist. restrs. and SS energy: 4.130 (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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2303.208894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.208894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.344641 (E_RNA) where: Base-Base interactions energy: -1636.742 where: short stacking energy: -669.456 Base-Backbone interact. energy: -0.443 local terms energy: -668.160163 where: bonds (distance) C4'-P energy: -114.445 bonds (distance) P-C4' energy: -124.630 flat angles C4'-P-C4' energy: -138.866 flat angles P-C4'-P energy: -79.208 tors. eta vs tors. theta energy: -211.011 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -2206.994846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.994846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.202755 (E_RNA) where: Base-Base interactions energy: -1574.663 where: short stacking energy: -663.701 Base-Backbone interact. energy: -0.786 local terms energy: -636.753937 where: bonds (distance) C4'-P energy: -116.627 bonds (distance) P-C4' energy: -101.311 flat angles C4'-P-C4' energy: -138.642 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -194.224 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -2165.742170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.742170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.446393 (E_RNA) where: Base-Base interactions energy: -1541.439 where: short stacking energy: -653.601 Base-Backbone interact. energy: 0.365 local terms energy: -635.373233 where: bonds (distance) C4'-P energy: -80.438 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -148.308 flat angles P-C4'-P energy: -88.463 tors. eta vs tors. theta energy: -189.371 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2851.933786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.933786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.918145 (E_RNA) where: Base-Base interactions energy: -2016.089 where: short stacking energy: -846.697 Base-Backbone interact. energy: -4.400 local terms energy: -839.429121 where: bonds (distance) C4'-P energy: -151.986 bonds (distance) P-C4' energy: -149.307 flat angles C4'-P-C4' energy: -163.305 flat angles P-C4'-P energy: -113.777 tors. eta vs tors. theta energy: -261.054 Dist. restrs. and SS energy: 7.984 (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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2841.972794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.972794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.272672 (E_RNA) where: Base-Base interactions energy: -2038.421 where: short stacking energy: -865.494 Base-Backbone interact. energy: -2.959 local terms energy: -802.892732 where: bonds (distance) C4'-P energy: -140.606 bonds (distance) P-C4' energy: -150.106 flat angles C4'-P-C4' energy: -169.574 flat angles P-C4'-P energy: -92.831 tors. eta vs tors. theta energy: -249.776 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2732.774470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.774470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.693162 (E_RNA) where: Base-Base interactions energy: -1941.719 where: short stacking energy: -818.829 Base-Backbone interact. energy: -0.837 local terms energy: -794.137426 where: bonds (distance) C4'-P energy: -136.095 bonds (distance) P-C4' energy: -125.596 flat angles C4'-P-C4' energy: -165.177 flat angles P-C4'-P energy: -117.370 tors. eta vs tors. theta energy: -249.899 Dist. restrs. and SS energy: 3.919 (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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2671.719408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.719408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.308395 (E_RNA) where: Base-Base interactions energy: -1912.471 where: short stacking energy: -810.566 Base-Backbone interact. energy: -5.668 local terms energy: -759.169568 where: bonds (distance) C4'-P energy: -127.489 bonds (distance) P-C4' energy: -116.715 flat angles C4'-P-C4' energy: -170.415 flat angles P-C4'-P energy: -99.022 tors. eta vs tors. theta energy: -245.529 Dist. restrs. and SS energy: 5.589 (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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2564.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.442221 (E_RNA) where: Base-Base interactions energy: -1825.776 where: short stacking energy: -764.066 Base-Backbone interact. energy: -0.112 local terms energy: -741.554179 where: bonds (distance) C4'-P energy: -131.443 bonds (distance) P-C4' energy: -131.433 flat angles C4'-P-C4' energy: -161.008 flat angles P-C4'-P energy: -87.255 tors. eta vs tors. theta energy: -230.415 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2459.267852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.267852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.263837 (E_RNA) where: Base-Base interactions energy: -1757.032 where: short stacking energy: -736.756 Base-Backbone interact. energy: -3.235 local terms energy: -700.996936 where: bonds (distance) C4'-P energy: -100.652 bonds (distance) P-C4' energy: -120.984 flat angles C4'-P-C4' energy: -153.526 flat angles P-C4'-P energy: -101.866 tors. eta vs tors. theta energy: -223.969 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2393.615344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.615344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.230267 (E_RNA) where: Base-Base interactions energy: -1698.290 where: short stacking energy: -715.110 Base-Backbone interact. energy: -1.443 local terms energy: -696.498055 where: bonds (distance) C4'-P energy: -104.891 bonds (distance) P-C4' energy: -121.151 flat angles C4'-P-C4' energy: -147.798 flat angles P-C4'-P energy: -101.856 tors. eta vs tors. theta energy: -220.802 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2312.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.141511 (E_RNA) where: Base-Base interactions energy: -1637.491 where: short stacking energy: -665.610 Base-Backbone interact. energy: -0.525 local terms energy: -677.125654 where: bonds (distance) C4'-P energy: -108.769 bonds (distance) P-C4' energy: -143.221 flat angles C4'-P-C4' energy: -152.712 flat angles P-C4'-P energy: -75.196 tors. eta vs tors. theta energy: -197.228 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2180.440460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.440460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.444517 (E_RNA) where: Base-Base interactions energy: -1545.373 where: short stacking energy: -632.655 Base-Backbone interact. energy: -0.387 local terms energy: -642.685227 where: bonds (distance) C4'-P energy: -111.196 bonds (distance) P-C4' energy: -113.385 flat angles C4'-P-C4' energy: -138.084 flat angles P-C4'-P energy: -89.089 tors. eta vs tors. theta energy: -190.931 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: 410 Temperature: 1.350000 Total energy: -2129.026041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.026041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.356505 (E_RNA) where: Base-Base interactions energy: -1550.416 where: short stacking energy: -628.263 Base-Backbone interact. energy: -4.645 local terms energy: -583.295113 where: bonds (distance) C4'-P energy: -104.058 bonds (distance) P-C4' energy: -88.604 flat angles C4'-P-C4' energy: -132.631 flat angles P-C4'-P energy: -85.682 tors. eta vs tors. theta energy: -172.321 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2855.936097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.936097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.124843 (E_RNA) where: Base-Base interactions energy: -1996.968 where: short stacking energy: -877.714 Base-Backbone interact. energy: -2.644 local terms energy: -861.513437 where: bonds (distance) C4'-P energy: -149.503 bonds (distance) P-C4' energy: -147.427 flat angles C4'-P-C4' energy: -176.020 flat angles P-C4'-P energy: -118.719 tors. eta vs tors. theta energy: -269.844 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2838.752767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.752767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.897134 (E_RNA) where: Base-Base interactions energy: -1991.748 where: short stacking energy: -858.485 Base-Backbone interact. energy: -2.391 local terms energy: -848.758323 where: bonds (distance) C4'-P energy: -162.229 bonds (distance) P-C4' energy: -147.392 flat angles C4'-P-C4' energy: -176.589 flat angles P-C4'-P energy: -114.453 tors. eta vs tors. theta energy: -248.096 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2734.553740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.553740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.692992 (E_RNA) where: Base-Base interactions energy: -1939.672 where: short stacking energy: -826.899 Base-Backbone interact. energy: -1.850 local terms energy: -796.171365 where: bonds (distance) C4'-P energy: -125.974 bonds (distance) P-C4' energy: -141.923 flat angles C4'-P-C4' energy: -167.412 flat angles P-C4'-P energy: -121.165 tors. eta vs tors. theta energy: -239.698 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2683.877176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.877176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.429640 (E_RNA) where: Base-Base interactions energy: -1888.530 where: short stacking energy: -802.059 Base-Backbone interact. energy: 0.294 local terms energy: -801.194224 where: bonds (distance) C4'-P energy: -129.927 bonds (distance) P-C4' energy: -153.681 flat angles C4'-P-C4' energy: -166.929 flat angles P-C4'-P energy: -101.012 tors. eta vs tors. theta energy: -249.645 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2560.133495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.133495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.374779 (E_RNA) where: Base-Base interactions energy: -1807.086 where: short stacking energy: -763.527 Base-Backbone interact. energy: -3.031 local terms energy: -753.257492 where: bonds (distance) C4'-P energy: -110.662 bonds (distance) P-C4' energy: -147.768 flat angles C4'-P-C4' energy: -166.182 flat angles P-C4'-P energy: -106.098 tors. eta vs tors. theta energy: -222.547 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2435.986050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.986050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.888291 (E_RNA) where: Base-Base interactions energy: -1733.342 where: short stacking energy: -717.124 Base-Backbone interact. energy: -1.408 local terms energy: -703.137537 where: bonds (distance) C4'-P energy: -131.335 bonds (distance) P-C4' energy: -128.372 flat angles C4'-P-C4' energy: -142.764 flat angles P-C4'-P energy: -96.672 tors. eta vs tors. theta energy: -203.994 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2410.566307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.566307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.402700 (E_RNA) where: Base-Base interactions energy: -1693.236 where: short stacking energy: -709.214 Base-Backbone interact. energy: 2.364 local terms energy: -723.530972 where: bonds (distance) C4'-P energy: -125.564 bonds (distance) P-C4' energy: -123.698 flat angles C4'-P-C4' energy: -146.099 flat angles P-C4'-P energy: -106.640 tors. eta vs tors. theta energy: -221.529 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2337.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.209613 (E_RNA) where: Base-Base interactions energy: -1692.016 where: short stacking energy: -716.590 Base-Backbone interact. energy: -2.555 local terms energy: -647.638753 where: bonds (distance) C4'-P energy: -109.452 bonds (distance) P-C4' energy: -111.810 flat angles C4'-P-C4' energy: -128.917 flat angles P-C4'-P energy: -81.696 tors. eta vs tors. theta energy: -215.762 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2204.159488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.159488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.849983 (E_RNA) where: Base-Base interactions energy: -1592.122 where: short stacking energy: -653.135 Base-Backbone interact. energy: -1.653 local terms energy: -615.074300 where: bonds (distance) C4'-P energy: -109.689 bonds (distance) P-C4' energy: -111.194 flat angles C4'-P-C4' energy: -134.130 flat angles P-C4'-P energy: -70.823 tors. eta vs tors. theta energy: -189.238 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -2177.032149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.032149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.985929 (E_RNA) where: Base-Base interactions energy: -1532.453 where: short stacking energy: -618.124 Base-Backbone interact. energy: -2.368 local terms energy: -648.164739 where: bonds (distance) C4'-P energy: -133.739 bonds (distance) P-C4' energy: -110.905 flat angles C4'-P-C4' energy: -127.858 flat angles P-C4'-P energy: -87.528 tors. eta vs tors. theta energy: -188.135 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2857.244582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.244582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.780873 (E_RNA) where: Base-Base interactions energy: -2040.002 where: short stacking energy: -900.253 Base-Backbone interact. energy: 0.740 local terms energy: -821.519075 where: bonds (distance) C4'-P energy: -123.995 bonds (distance) P-C4' energy: -140.328 flat angles C4'-P-C4' energy: -169.597 flat angles P-C4'-P energy: -119.929 tors. eta vs tors. theta energy: -267.670 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2835.942333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.942333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.743159 (E_RNA) where: Base-Base interactions energy: -1998.117 where: short stacking energy: -884.944 Base-Backbone interact. energy: -3.901 local terms energy: -836.725133 where: bonds (distance) C4'-P energy: -135.000 bonds (distance) P-C4' energy: -143.429 flat angles C4'-P-C4' energy: -175.914 flat angles P-C4'-P energy: -118.708 tors. eta vs tors. theta energy: -263.673 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: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2723.979675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.979675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.433862 (E_RNA) where: Base-Base interactions energy: -1921.466 where: short stacking energy: -825.406 Base-Backbone interact. energy: -1.607 local terms energy: -803.360951 where: bonds (distance) C4'-P energy: -137.095 bonds (distance) P-C4' energy: -135.283 flat angles C4'-P-C4' energy: -162.365 flat angles P-C4'-P energy: -120.686 tors. eta vs tors. theta energy: -247.932 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2702.219407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.219407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.552720 (E_RNA) where: Base-Base interactions energy: -1918.803 where: short stacking energy: -821.337 Base-Backbone interact. energy: -2.088 local terms energy: -785.662132 where: bonds (distance) C4'-P energy: -121.401 bonds (distance) P-C4' energy: -136.643 flat angles C4'-P-C4' energy: -180.523 flat angles P-C4'-P energy: -106.817 tors. eta vs tors. theta energy: -240.278 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2548.333640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.333640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.908404 (E_RNA) where: Base-Base interactions energy: -1792.016 where: short stacking energy: -767.679 Base-Backbone interact. energy: 1.233 local terms energy: -760.125763 where: bonds (distance) C4'-P energy: -130.973 bonds (distance) P-C4' energy: -133.148 flat angles C4'-P-C4' energy: -158.444 flat angles P-C4'-P energy: -107.342 tors. eta vs tors. theta energy: -230.218 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2452.091958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.091958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.444690 (E_RNA) where: Base-Base interactions energy: -1745.484 where: short stacking energy: -750.907 Base-Backbone interact. energy: -1.880 local terms energy: -707.081398 where: bonds (distance) C4'-P energy: -93.902 bonds (distance) P-C4' energy: -101.155 flat angles C4'-P-C4' energy: -174.324 flat angles P-C4'-P energy: -113.252 tors. eta vs tors. theta energy: -224.447 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2389.237832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.237832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.528768 (E_RNA) where: Base-Base interactions energy: -1683.117 where: short stacking energy: -683.615 Base-Backbone interact. energy: -3.517 local terms energy: -705.895478 where: bonds (distance) C4'-P energy: -131.192 bonds (distance) P-C4' energy: -119.882 flat angles C4'-P-C4' energy: -152.013 flat angles P-C4'-P energy: -85.527 tors. eta vs tors. theta energy: -217.281 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2393.807563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.807563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.305666 (E_RNA) where: Base-Base interactions energy: -1678.630 where: short stacking energy: -683.535 Base-Backbone interact. energy: -1.006 local terms energy: -717.669332 where: bonds (distance) C4'-P energy: -124.704 bonds (distance) P-C4' energy: -125.537 flat angles C4'-P-C4' energy: -155.277 flat angles P-C4'-P energy: -91.319 tors. eta vs tors. theta energy: -220.833 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2183.011548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.011548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.153521 (E_RNA) where: Base-Base interactions energy: -1573.791 where: short stacking energy: -640.398 Base-Backbone interact. energy: 2.411 local terms energy: -615.773183 where: bonds (distance) C4'-P energy: -105.717 bonds (distance) P-C4' energy: -116.298 flat angles C4'-P-C4' energy: -127.821 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -182.423 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -2186.621728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.621728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.021885 (E_RNA) where: Base-Base interactions energy: -1566.405 where: short stacking energy: -637.639 Base-Backbone interact. energy: -3.909 local terms energy: -622.708381 where: bonds (distance) C4'-P energy: -108.380 bonds (distance) P-C4' energy: -105.763 flat angles C4'-P-C4' energy: -131.606 flat angles P-C4'-P energy: -80.348 tors. eta vs tors. theta energy: -196.611 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2843.400724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.400724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.474371 (E_RNA) where: Base-Base interactions energy: -1986.728 where: short stacking energy: -849.135 Base-Backbone interact. energy: -1.354 local terms energy: -858.391987 where: bonds (distance) C4'-P energy: -156.490 bonds (distance) P-C4' energy: -137.823 flat angles C4'-P-C4' energy: -177.949 flat angles P-C4'-P energy: -130.562 tors. eta vs tors. theta energy: -255.569 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2834.951152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.951152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.200163 (E_RNA) where: Base-Base interactions energy: -2029.403 where: short stacking energy: -855.602 Base-Backbone interact. energy: -1.469 local terms energy: -807.327768 where: bonds (distance) C4'-P energy: -133.580 bonds (distance) P-C4' energy: -131.604 flat angles C4'-P-C4' energy: -176.582 flat angles P-C4'-P energy: -107.535 tors. eta vs tors. theta energy: -258.027 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2725.795691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.795691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.127557 (E_RNA) where: Base-Base interactions energy: -1922.695 where: short stacking energy: -827.256 Base-Backbone interact. energy: -2.537 local terms energy: -804.894918 where: bonds (distance) C4'-P energy: -147.210 bonds (distance) P-C4' energy: -130.416 flat angles C4'-P-C4' energy: -159.263 flat angles P-C4'-P energy: -122.206 tors. eta vs tors. theta energy: -245.800 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2679.090603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.090603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.081913 (E_RNA) where: Base-Base interactions energy: -1873.417 where: short stacking energy: -785.341 Base-Backbone interact. energy: 2.330 local terms energy: -812.994558 where: bonds (distance) C4'-P energy: -152.540 bonds (distance) P-C4' energy: -133.076 flat angles C4'-P-C4' energy: -164.744 flat angles P-C4'-P energy: -122.177 tors. eta vs tors. theta energy: -240.459 Dist. restrs. and SS energy: 4.991 (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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2526.693078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.693078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.328186 (E_RNA) where: Base-Base interactions energy: -1818.569 where: short stacking energy: -748.463 Base-Backbone interact. energy: -2.774 local terms energy: -714.985245 where: bonds (distance) C4'-P energy: -124.313 bonds (distance) P-C4' energy: -116.674 flat angles C4'-P-C4' energy: -151.729 flat angles P-C4'-P energy: -95.639 tors. eta vs tors. theta energy: -226.631 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2447.296252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.296252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.320900 (E_RNA) where: Base-Base interactions energy: -1715.700 where: short stacking energy: -726.968 Base-Backbone interact. energy: -1.282 local terms energy: -733.338879 where: bonds (distance) C4'-P energy: -111.848 bonds (distance) P-C4' energy: -147.199 flat angles C4'-P-C4' energy: -142.285 flat angles P-C4'-P energy: -109.204 tors. eta vs tors. theta energy: -222.802 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: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2399.820783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.820783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.109764 (E_RNA) where: Base-Base interactions energy: -1710.498 where: short stacking energy: -721.379 Base-Backbone interact. energy: -0.520 local terms energy: -692.091501 where: bonds (distance) C4'-P energy: -123.952 bonds (distance) P-C4' energy: -134.223 flat angles C4'-P-C4' energy: -140.506 flat angles P-C4'-P energy: -79.830 tors. eta vs tors. theta energy: -213.581 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2310.546340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.546340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.004157 (E_RNA) where: Base-Base interactions energy: -1659.370 where: short stacking energy: -674.644 Base-Backbone interact. energy: -0.049 local terms energy: -654.586049 where: bonds (distance) C4'-P energy: -116.730 bonds (distance) P-C4' energy: -102.322 flat angles C4'-P-C4' energy: -142.776 flat angles P-C4'-P energy: -84.682 tors. eta vs tors. theta energy: -208.076 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2202.580105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.580105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.010628 (E_RNA) where: Base-Base interactions energy: -1554.951 where: short stacking energy: -640.212 Base-Backbone interact. energy: -3.230 local terms energy: -652.829324 where: bonds (distance) C4'-P energy: -115.526 bonds (distance) P-C4' energy: -118.824 flat angles C4'-P-C4' energy: -140.053 flat angles P-C4'-P energy: -96.853 tors. eta vs tors. theta energy: -181.573 Dist. restrs. and SS energy: 8.431 (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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -2184.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.219463 (E_RNA) where: Base-Base interactions energy: -1582.778 where: short stacking energy: -659.821 Base-Backbone interact. energy: -0.354 local terms energy: -604.087163 where: bonds (distance) C4'-P energy: -92.628 bonds (distance) P-C4' energy: -93.531 flat angles C4'-P-C4' energy: -123.216 flat angles P-C4'-P energy: -90.672 tors. eta vs tors. theta energy: -204.041 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: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2864.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.815143 (E_RNA) where: Base-Base interactions energy: -2025.431 where: short stacking energy: -875.032 Base-Backbone interact. energy: -2.096 local terms energy: -842.287437 where: bonds (distance) C4'-P energy: -142.280 bonds (distance) P-C4' energy: -148.980 flat angles C4'-P-C4' energy: -174.798 flat angles P-C4'-P energy: -120.784 tors. eta vs tors. theta energy: -255.446 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2792.231494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.231494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.544201 (E_RNA) where: Base-Base interactions energy: -1973.092 where: short stacking energy: -833.100 Base-Backbone interact. energy: -1.158 local terms energy: -823.293829 where: bonds (distance) C4'-P energy: -142.375 bonds (distance) P-C4' energy: -141.441 flat angles C4'-P-C4' energy: -166.596 flat angles P-C4'-P energy: -118.633 tors. eta vs tors. theta energy: -254.249 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2718.830935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.830935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.923670 (E_RNA) where: Base-Base interactions energy: -1909.478 where: short stacking energy: -824.485 Base-Backbone interact. energy: -3.513 local terms energy: -807.932120 where: bonds (distance) C4'-P energy: -132.994 bonds (distance) P-C4' energy: -135.586 flat angles C4'-P-C4' energy: -164.742 flat angles P-C4'-P energy: -120.525 tors. eta vs tors. theta energy: -254.085 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2678.774431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.774431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.503499 (E_RNA) where: Base-Base interactions energy: -1882.400 where: short stacking energy: -802.192 Base-Backbone interact. energy: -2.107 local terms energy: -799.996154 where: bonds (distance) C4'-P energy: -138.332 bonds (distance) P-C4' energy: -149.244 flat angles C4'-P-C4' energy: -158.105 flat angles P-C4'-P energy: -109.518 tors. eta vs tors. theta energy: -244.797 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2576.666180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.666180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.303215 (E_RNA) where: Base-Base interactions energy: -1850.102 where: short stacking energy: -789.790 Base-Backbone interact. energy: 2.921 local terms energy: -732.121933 where: bonds (distance) C4'-P energy: -131.305 bonds (distance) P-C4' energy: -118.075 flat angles C4'-P-C4' energy: -157.620 flat angles P-C4'-P energy: -90.941 tors. eta vs tors. theta energy: -234.180 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2413.597529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.597529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.896692 (E_RNA) where: Base-Base interactions energy: -1719.648 where: short stacking energy: -746.199 Base-Backbone interact. energy: 0.438 local terms energy: -698.686458 where: bonds (distance) C4'-P energy: -111.543 bonds (distance) P-C4' energy: -108.309 flat angles C4'-P-C4' energy: -157.733 flat angles P-C4'-P energy: -101.770 tors. eta vs tors. theta energy: -219.332 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2353.698966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.698966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.181979 (E_RNA) where: Base-Base interactions energy: -1648.141 where: short stacking energy: -704.801 Base-Backbone interact. energy: 0.449 local terms energy: -708.489626 where: bonds (distance) C4'-P energy: -132.288 bonds (distance) P-C4' energy: -132.797 flat angles C4'-P-C4' energy: -152.741 flat angles P-C4'-P energy: -85.152 tors. eta vs tors. theta energy: -205.511 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2336.937359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.937359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.510105 (E_RNA) where: Base-Base interactions energy: -1660.460 where: short stacking energy: -677.406 Base-Backbone interact. energy: -1.175 local terms energy: -678.874524 where: bonds (distance) C4'-P energy: -117.940 bonds (distance) P-C4' energy: -121.433 flat angles C4'-P-C4' energy: -142.703 flat angles P-C4'-P energy: -97.116 tors. eta vs tors. theta energy: -199.681 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2183.220545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.220545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.132318 (E_RNA) where: Base-Base interactions energy: -1563.645 where: short stacking energy: -655.332 Base-Backbone interact. energy: -1.005 local terms energy: -628.482195 where: bonds (distance) C4'-P energy: -99.471 bonds (distance) P-C4' energy: -123.342 flat angles C4'-P-C4' energy: -140.115 flat angles P-C4'-P energy: -78.926 tors. eta vs tors. theta energy: -186.627 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -2177.305834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.305834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.888176 (E_RNA) where: Base-Base interactions energy: -1554.280 where: short stacking energy: -637.499 Base-Backbone interact. energy: 1.653 local terms energy: -630.261880 where: bonds (distance) C4'-P energy: -99.907 bonds (distance) P-C4' energy: -116.585 flat angles C4'-P-C4' energy: -148.796 flat angles P-C4'-P energy: -80.383 tors. eta vs tors. theta energy: -184.590 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2869.799101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.799101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.575211 (E_RNA) where: Base-Base interactions energy: -2015.775 where: short stacking energy: -868.866 Base-Backbone interact. energy: -3.397 local terms energy: -853.403530 where: bonds (distance) C4'-P energy: -151.998 bonds (distance) P-C4' energy: -147.762 flat angles C4'-P-C4' energy: -162.446 flat angles P-C4'-P energy: -124.952 tors. eta vs tors. theta energy: -266.245 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2811.938125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.938125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.590223 (E_RNA) where: Base-Base interactions energy: -2001.992 where: short stacking energy: -859.837 Base-Backbone interact. energy: -2.591 local terms energy: -813.007613 where: bonds (distance) C4'-P energy: -141.500 bonds (distance) P-C4' energy: -121.435 flat angles C4'-P-C4' energy: -174.842 flat angles P-C4'-P energy: -117.589 tors. eta vs tors. theta energy: -257.641 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2758.697302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.697302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.739805 (E_RNA) where: Base-Base interactions energy: -1933.673 where: short stacking energy: -826.600 Base-Backbone interact. energy: -2.328 local terms energy: -825.739113 where: bonds (distance) C4'-P energy: -139.381 bonds (distance) P-C4' energy: -149.543 flat angles C4'-P-C4' energy: -165.799 flat angles P-C4'-P energy: -119.268 tors. eta vs tors. theta energy: -251.747 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2649.846199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.846199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.468307 (E_RNA) where: Base-Base interactions energy: -1858.534 where: short stacking energy: -793.434 Base-Backbone interact. energy: -3.985 local terms energy: -791.949476 where: bonds (distance) C4'-P energy: -130.870 bonds (distance) P-C4' energy: -148.606 flat angles C4'-P-C4' energy: -159.384 flat angles P-C4'-P energy: -108.245 tors. eta vs tors. theta energy: -244.845 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: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2559.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.967446 (E_RNA) where: Base-Base interactions energy: -1802.323 where: short stacking energy: -750.164 Base-Backbone interact. energy: -3.523 local terms energy: -756.121415 where: bonds (distance) C4'-P energy: -140.358 bonds (distance) P-C4' energy: -145.136 flat angles C4'-P-C4' energy: -156.032 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -223.510 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2416.732217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.732217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.269693 (E_RNA) where: Base-Base interactions energy: -1701.301 where: short stacking energy: -720.846 Base-Backbone interact. energy: -1.813 local terms energy: -716.155970 where: bonds (distance) C4'-P energy: -123.033 bonds (distance) P-C4' energy: -112.095 flat angles C4'-P-C4' energy: -154.690 flat angles P-C4'-P energy: -105.256 tors. eta vs tors. theta energy: -221.081 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: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2392.423570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.423570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.199590 (E_RNA) where: Base-Base interactions energy: -1688.573 where: short stacking energy: -700.038 Base-Backbone interact. energy: -0.213 local terms energy: -706.414219 where: bonds (distance) C4'-P energy: -144.097 bonds (distance) P-C4' energy: -131.092 flat angles C4'-P-C4' energy: -144.227 flat angles P-C4'-P energy: -81.675 tors. eta vs tors. theta energy: -205.323 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2331.633435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.633435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.797941 (E_RNA) where: Base-Base interactions energy: -1666.104 where: short stacking energy: -703.271 Base-Backbone interact. energy: -0.711 local terms energy: -666.983770 where: bonds (distance) C4'-P energy: -122.884 bonds (distance) P-C4' energy: -118.561 flat angles C4'-P-C4' energy: -147.617 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -201.351 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2144.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.615209 (E_RNA) where: Base-Base interactions energy: -1508.128 where: short stacking energy: -617.922 Base-Backbone interact. energy: -1.190 local terms energy: -647.297597 where: bonds (distance) C4'-P energy: -113.547 bonds (distance) P-C4' energy: -122.288 flat angles C4'-P-C4' energy: -145.457 flat angles P-C4'-P energy: -88.201 tors. eta vs tors. theta energy: -177.805 Dist. restrs. and SS energy: 11.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -2148.549357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.549357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.832801 (E_RNA) where: Base-Base interactions energy: -1559.748 where: short stacking energy: -612.771 Base-Backbone interact. energy: 0.848 local terms energy: -592.932721 where: bonds (distance) C4'-P energy: -107.711 bonds (distance) P-C4' energy: -109.624 flat angles C4'-P-C4' energy: -134.013 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -175.868 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2891.070403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.070403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.086624 (E_RNA) where: Base-Base interactions energy: -2039.841 where: short stacking energy: -877.583 Base-Backbone interact. energy: -2.685 local terms energy: -851.560596 where: bonds (distance) C4'-P energy: -151.744 bonds (distance) P-C4' energy: -145.326 flat angles C4'-P-C4' energy: -171.761 flat angles P-C4'-P energy: -116.906 tors. eta vs tors. theta energy: -265.823 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2800.849334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.849334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.455142 (E_RNA) where: Base-Base interactions energy: -1965.569 where: short stacking energy: -839.577 Base-Backbone interact. energy: -2.139 local terms energy: -838.747322 where: bonds (distance) C4'-P energy: -123.579 bonds (distance) P-C4' energy: -153.119 flat angles C4'-P-C4' energy: -181.624 flat angles P-C4'-P energy: -115.633 tors. eta vs tors. theta energy: -264.792 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2741.535029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.535029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.793149 (E_RNA) where: Base-Base interactions energy: -1923.279 where: short stacking energy: -808.686 Base-Backbone interact. energy: -1.046 local terms energy: -818.468160 where: bonds (distance) C4'-P energy: -132.262 bonds (distance) P-C4' energy: -148.242 flat angles C4'-P-C4' energy: -172.429 flat angles P-C4'-P energy: -112.587 tors. eta vs tors. theta energy: -252.948 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2643.723561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.723561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.302702 (E_RNA) where: Base-Base interactions energy: -1897.502 where: short stacking energy: -796.048 Base-Backbone interact. energy: -2.041 local terms energy: -748.759494 where: bonds (distance) C4'-P energy: -140.640 bonds (distance) P-C4' energy: -123.577 flat angles C4'-P-C4' energy: -156.034 flat angles P-C4'-P energy: -88.474 tors. eta vs tors. theta energy: -240.034 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2589.304960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.304960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.022684 (E_RNA) where: Base-Base interactions energy: -1851.772 where: short stacking energy: -792.003 Base-Backbone interact. energy: -1.175 local terms energy: -739.075243 where: bonds (distance) C4'-P energy: -131.636 bonds (distance) P-C4' energy: -124.542 flat angles C4'-P-C4' energy: -160.242 flat angles P-C4'-P energy: -88.693 tors. eta vs tors. theta energy: -233.963 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2452.136193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.136193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.079347 (E_RNA) where: Base-Base interactions energy: -1726.959 where: short stacking energy: -743.847 Base-Backbone interact. energy: 3.585 local terms energy: -731.704521 where: bonds (distance) C4'-P energy: -121.468 bonds (distance) P-C4' energy: -131.010 flat angles C4'-P-C4' energy: -157.861 flat angles P-C4'-P energy: -92.995 tors. eta vs tors. theta energy: -228.370 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2421.984171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.984171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.701029 (E_RNA) where: Base-Base interactions energy: -1725.540 where: short stacking energy: -729.077 Base-Backbone interact. energy: -0.220 local terms energy: -698.940786 where: bonds (distance) C4'-P energy: -128.268 bonds (distance) P-C4' energy: -114.311 flat angles C4'-P-C4' energy: -142.408 flat angles P-C4'-P energy: -97.278 tors. eta vs tors. theta energy: -216.675 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2341.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.634155 (E_RNA) where: Base-Base interactions energy: -1663.683 where: short stacking energy: -695.885 Base-Backbone interact. energy: 0.289 local terms energy: -680.239464 where: bonds (distance) C4'-P energy: -132.997 bonds (distance) P-C4' energy: -108.044 flat angles C4'-P-C4' energy: -136.902 flat angles P-C4'-P energy: -103.984 tors. eta vs tors. theta energy: -198.313 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2243.747030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.747030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.207052 (E_RNA) where: Base-Base interactions energy: -1585.383 where: short stacking energy: -630.163 Base-Backbone interact. energy: -2.503 local terms energy: -661.321130 where: bonds (distance) C4'-P energy: -117.866 bonds (distance) P-C4' energy: -124.278 flat angles C4'-P-C4' energy: -133.061 flat angles P-C4'-P energy: -94.727 tors. eta vs tors. theta energy: -191.388 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -2089.841698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.841698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.923115 (E_RNA) where: Base-Base interactions energy: -1507.021 where: short stacking energy: -612.557 Base-Backbone interact. energy: -3.559 local terms energy: -590.343688 where: bonds (distance) C4'-P energy: -101.375 bonds (distance) P-C4' energy: -115.011 flat angles C4'-P-C4' energy: -143.154 flat angles P-C4'-P energy: -67.927 tors. eta vs tors. theta energy: -162.877 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2864.102462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.102462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.938948 (E_RNA) where: Base-Base interactions energy: -2032.778 where: short stacking energy: -867.565 Base-Backbone interact. energy: -2.555 local terms energy: -831.605448 where: bonds (distance) C4'-P energy: -135.148 bonds (distance) P-C4' energy: -142.772 flat angles C4'-P-C4' energy: -178.389 flat angles P-C4'-P energy: -115.012 tors. eta vs tors. theta energy: -260.284 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2843.831758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.831758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.734465 (E_RNA) where: Base-Base interactions energy: -2001.261 where: short stacking energy: -855.665 Base-Backbone interact. energy: -1.831 local terms energy: -845.642782 where: bonds (distance) C4'-P energy: -148.276 bonds (distance) P-C4' energy: -143.454 flat angles C4'-P-C4' energy: -172.208 flat angles P-C4'-P energy: -118.946 tors. eta vs tors. theta energy: -262.759 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2742.299703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.299703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.342425 (E_RNA) where: Base-Base interactions energy: -1934.752 where: short stacking energy: -818.734 Base-Backbone interact. energy: 1.663 local terms energy: -812.253479 where: bonds (distance) C4'-P energy: -121.146 bonds (distance) P-C4' energy: -145.689 flat angles C4'-P-C4' energy: -177.673 flat angles P-C4'-P energy: -111.004 tors. eta vs tors. theta energy: -256.742 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2658.028751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.028751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.702584 (E_RNA) where: Base-Base interactions energy: -1862.777 where: short stacking energy: -814.535 Base-Backbone interact. energy: -2.169 local terms energy: -798.756614 where: bonds (distance) C4'-P energy: -154.041 bonds (distance) P-C4' energy: -137.646 flat angles C4'-P-C4' energy: -160.829 flat angles P-C4'-P energy: -103.838 tors. eta vs tors. theta energy: -242.403 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2635.519476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.519476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.478262 (E_RNA) where: Base-Base interactions energy: -1875.553 where: short stacking energy: -809.567 Base-Backbone interact. energy: -2.474 local terms energy: -761.451054 where: bonds (distance) C4'-P energy: -120.453 bonds (distance) P-C4' energy: -139.390 flat angles C4'-P-C4' energy: -149.832 flat angles P-C4'-P energy: -110.854 tors. eta vs tors. theta energy: -240.922 Dist. restrs. and SS energy: 3.959 (S_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: 417 Temperature: 1.150000 Total energy: -2479.252480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.252480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.195141 (E_RNA) where: Base-Base interactions energy: -1742.893 where: short stacking energy: -729.406 Base-Backbone interact. energy: -3.241 local terms energy: -739.061041 where: bonds (distance) C4'-P energy: -128.689 bonds (distance) P-C4' energy: -137.864 flat angles C4'-P-C4' energy: -154.377 flat angles P-C4'-P energy: -97.075 tors. eta vs tors. theta energy: -221.056 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2354.004329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.004329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.456590 (E_RNA) where: Base-Base interactions energy: -1656.606 where: short stacking energy: -684.846 Base-Backbone interact. energy: 1.675 local terms energy: -701.525786 where: bonds (distance) C4'-P energy: -116.583 bonds (distance) P-C4' energy: -138.794 flat angles C4'-P-C4' energy: -139.410 flat angles P-C4'-P energy: -99.241 tors. eta vs tors. theta energy: -207.497 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2306.196271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.196271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.653435 (E_RNA) where: Base-Base interactions energy: -1645.367 where: short stacking energy: -679.459 Base-Backbone interact. energy: -0.666 local terms energy: -662.619823 where: bonds (distance) C4'-P energy: -116.491 bonds (distance) P-C4' energy: -118.782 flat angles C4'-P-C4' energy: -153.916 flat angles P-C4'-P energy: -75.649 tors. eta vs tors. theta energy: -197.782 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2251.629476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.629476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.759121 (E_RNA) where: Base-Base interactions energy: -1596.946 where: short stacking energy: -708.193 Base-Backbone interact. energy: 0.586 local terms energy: -665.399351 where: bonds (distance) C4'-P energy: -112.982 bonds (distance) P-C4' energy: -111.626 flat angles C4'-P-C4' energy: -141.677 flat angles P-C4'-P energy: -91.263 tors. eta vs tors. theta energy: -207.851 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -2094.243005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.243005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.509524 (E_RNA) where: Base-Base interactions energy: -1471.403 where: short stacking energy: -601.323 Base-Backbone interact. energy: -1.424 local terms energy: -633.683145 where: bonds (distance) C4'-P energy: -103.904 bonds (distance) P-C4' energy: -107.029 flat angles C4'-P-C4' energy: -142.730 flat angles P-C4'-P energy: -99.821 tors. eta vs tors. theta energy: -180.198 Dist. restrs. and SS energy: 12.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2874.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.058512 (E_RNA) where: Base-Base interactions energy: -2029.321 where: short stacking energy: -867.795 Base-Backbone interact. energy: -1.433 local terms energy: -846.305337 where: bonds (distance) C4'-P energy: -150.604 bonds (distance) P-C4' energy: -142.445 flat angles C4'-P-C4' energy: -171.688 flat angles P-C4'-P energy: -117.425 tors. eta vs tors. theta energy: -264.144 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2822.291188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.291188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.607157 (E_RNA) where: Base-Base interactions energy: -1970.561 where: short stacking energy: -869.531 Base-Backbone interact. energy: -1.424 local terms energy: -852.622412 where: bonds (distance) C4'-P energy: -147.112 bonds (distance) P-C4' energy: -162.111 flat angles C4'-P-C4' energy: -174.280 flat angles P-C4'-P energy: -108.206 tors. eta vs tors. theta energy: -260.914 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2778.513796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.513796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.983824 (E_RNA) where: Base-Base interactions energy: -1965.877 where: short stacking energy: -843.697 Base-Backbone interact. energy: -3.769 local terms energy: -811.338001 where: bonds (distance) C4'-P energy: -143.713 bonds (distance) P-C4' energy: -138.176 flat angles C4'-P-C4' energy: -164.923 flat angles P-C4'-P energy: -107.122 tors. eta vs tors. theta energy: -257.403 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2685.448868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.448868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.155435 (E_RNA) where: Base-Base interactions energy: -1898.004 where: short stacking energy: -801.508 Base-Backbone interact. energy: -3.293 local terms energy: -789.857761 where: bonds (distance) C4'-P energy: -136.942 bonds (distance) P-C4' energy: -124.093 flat angles C4'-P-C4' energy: -165.150 flat angles P-C4'-P energy: -113.219 tors. eta vs tors. theta energy: -250.453 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2667.896378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.896378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.592709 (E_RNA) where: Base-Base interactions energy: -1906.982 where: short stacking energy: -816.605 Base-Backbone interact. energy: -1.506 local terms energy: -762.105413 where: bonds (distance) C4'-P energy: -117.542 bonds (distance) P-C4' energy: -119.733 flat angles C4'-P-C4' energy: -167.763 flat angles P-C4'-P energy: -115.486 tors. eta vs tors. theta energy: -241.582 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: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2464.613231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.613231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.193864 (E_RNA) where: Base-Base interactions energy: -1753.226 where: short stacking energy: -741.105 Base-Backbone interact. energy: -3.964 local terms energy: -714.004626 where: bonds (distance) C4'-P energy: -130.101 bonds (distance) P-C4' energy: -117.517 flat angles C4'-P-C4' energy: -157.400 flat angles P-C4'-P energy: -91.006 tors. eta vs tors. theta energy: -217.979 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2368.331535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.331535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.146867 (E_RNA) where: Base-Base interactions energy: -1661.545 where: short stacking energy: -707.135 Base-Backbone interact. energy: -1.314 local terms energy: -709.287916 where: bonds (distance) C4'-P energy: -122.759 bonds (distance) P-C4' energy: -121.736 flat angles C4'-P-C4' energy: -141.978 flat angles P-C4'-P energy: -107.160 tors. eta vs tors. theta energy: -215.654 Dist. restrs. and SS energy: 3.815 (S_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: 418 Temperature: 1.250000 Total energy: -2280.964681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.964681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.564485 (E_RNA) where: Base-Base interactions energy: -1611.486 where: short stacking energy: -671.767 Base-Backbone interact. energy: -1.654 local terms energy: -673.424490 where: bonds (distance) C4'-P energy: -133.945 bonds (distance) P-C4' energy: -119.980 flat angles C4'-P-C4' energy: -144.488 flat angles P-C4'-P energy: -73.894 tors. eta vs tors. theta energy: -201.117 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2172.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.204798 (E_RNA) where: Base-Base interactions energy: -1557.041 where: short stacking energy: -658.323 Base-Backbone interact. energy: 5.193 local terms energy: -629.356894 where: bonds (distance) C4'-P energy: -101.396 bonds (distance) P-C4' energy: -98.058 flat angles C4'-P-C4' energy: -160.751 flat angles P-C4'-P energy: -82.830 tors. eta vs tors. theta energy: -186.321 Dist. restrs. and SS energy: 8.994 (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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -2175.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.267182 (E_RNA) where: Base-Base interactions energy: -1549.492 where: short stacking energy: -644.433 Base-Backbone interact. energy: 1.437 local terms energy: -632.212161 where: bonds (distance) C4'-P energy: -98.299 bonds (distance) P-C4' energy: -120.937 flat angles C4'-P-C4' energy: -133.881 flat angles P-C4'-P energy: -86.491 tors. eta vs tors. theta energy: -192.604 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2859.186502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.186502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.878884 (E_RNA) where: Base-Base interactions energy: -2003.788 where: short stacking energy: -849.819 Base-Backbone interact. energy: -6.030 local terms energy: -852.060843 where: bonds (distance) C4'-P energy: -149.684 bonds (distance) P-C4' energy: -157.291 flat angles C4'-P-C4' energy: -175.035 flat angles P-C4'-P energy: -108.795 tors. eta vs tors. theta energy: -261.256 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: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2826.701247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.701247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.852370 (E_RNA) where: Base-Base interactions energy: -1996.588 where: short stacking energy: -861.765 Base-Backbone interact. energy: -1.716 local terms energy: -831.548662 where: bonds (distance) C4'-P energy: -145.368 bonds (distance) P-C4' energy: -143.414 flat angles C4'-P-C4' energy: -175.771 flat angles P-C4'-P energy: -106.309 tors. eta vs tors. theta energy: -260.687 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2778.457391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.457391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.869728 (E_RNA) where: Base-Base interactions energy: -1976.117 where: short stacking energy: -852.712 Base-Backbone interact. energy: 1.454 local terms energy: -808.206368 where: bonds (distance) C4'-P energy: -134.862 bonds (distance) P-C4' energy: -150.217 flat angles C4'-P-C4' energy: -161.604 flat angles P-C4'-P energy: -106.939 tors. eta vs tors. theta energy: -254.585 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2660.201070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.201070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.509058 (E_RNA) where: Base-Base interactions energy: -1892.377 where: short stacking energy: -800.107 Base-Backbone interact. energy: 0.637 local terms energy: -773.768909 where: bonds (distance) C4'-P energy: -141.191 bonds (distance) P-C4' energy: -134.128 flat angles C4'-P-C4' energy: -154.278 flat angles P-C4'-P energy: -102.418 tors. eta vs tors. theta energy: -241.754 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: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2603.164024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.164024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.186482 (E_RNA) where: Base-Base interactions energy: -1856.267 where: short stacking energy: -777.269 Base-Backbone interact. energy: -3.134 local terms energy: -746.784532 where: bonds (distance) C4'-P energy: -117.279 bonds (distance) P-C4' energy: -122.210 flat angles C4'-P-C4' energy: -165.860 flat angles P-C4'-P energy: -110.596 tors. eta vs tors. theta energy: -230.839 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2505.824008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.824008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.901522 (E_RNA) where: Base-Base interactions energy: -1773.258 where: short stacking energy: -739.260 Base-Backbone interact. energy: -1.123 local terms energy: -733.519976 where: bonds (distance) C4'-P energy: -116.564 bonds (distance) P-C4' energy: -134.197 flat angles C4'-P-C4' energy: -158.897 flat angles P-C4'-P energy: -101.038 tors. eta vs tors. theta energy: -222.824 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2395.300782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.300782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.017215 (E_RNA) where: Base-Base interactions energy: -1677.209 where: short stacking energy: -706.747 Base-Backbone interact. energy: 2.211 local terms energy: -725.019114 where: bonds (distance) C4'-P energy: -117.671 bonds (distance) P-C4' energy: -147.300 flat angles C4'-P-C4' energy: -148.984 flat angles P-C4'-P energy: -98.357 tors. eta vs tors. theta energy: -212.707 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2258.338414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.338414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.545493 (E_RNA) where: Base-Base interactions energy: -1577.916 where: short stacking energy: -647.664 Base-Backbone interact. energy: -2.054 local terms energy: -682.575446 where: bonds (distance) C4'-P energy: -105.496 bonds (distance) P-C4' energy: -137.943 flat angles C4'-P-C4' energy: -149.256 flat angles P-C4'-P energy: -96.949 tors. eta vs tors. theta energy: -192.932 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2186.934820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.934820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.033999 (E_RNA) where: Base-Base interactions energy: -1567.576 where: short stacking energy: -657.917 Base-Backbone interact. energy: 0.923 local terms energy: -629.381856 where: bonds (distance) C4'-P energy: -111.410 bonds (distance) P-C4' energy: -104.026 flat angles C4'-P-C4' energy: -137.508 flat angles P-C4'-P energy: -82.330 tors. eta vs tors. theta energy: -194.108 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -2161.611797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.611797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.110748 (E_RNA) where: Base-Base interactions energy: -1532.320 where: short stacking energy: -630.574 Base-Backbone interact. energy: 2.089 local terms energy: -634.879445 where: bonds (distance) C4'-P energy: -109.546 bonds (distance) P-C4' energy: -110.438 flat angles C4'-P-C4' energy: -125.711 flat angles P-C4'-P energy: -98.585 tors. eta vs tors. theta energy: -190.599 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2911.261955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.261955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.819078 (E_RNA) where: Base-Base interactions energy: -2057.494 where: short stacking energy: -862.747 Base-Backbone interact. energy: 2.178 local terms energy: -859.503964 where: bonds (distance) C4'-P energy: -146.857 bonds (distance) P-C4' energy: -149.431 flat angles C4'-P-C4' energy: -179.353 flat angles P-C4'-P energy: -120.748 tors. eta vs tors. theta energy: -263.115 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2832.423273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.423273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.654333 (E_RNA) where: Base-Base interactions energy: -2008.526 where: short stacking energy: -849.626 Base-Backbone interact. energy: -1.597 local terms energy: -826.531912 where: bonds (distance) C4'-P energy: -139.613 bonds (distance) P-C4' energy: -137.702 flat angles C4'-P-C4' energy: -176.214 flat angles P-C4'-P energy: -115.596 tors. eta vs tors. theta energy: -257.407 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2723.218142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.218142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.942078 (E_RNA) where: Base-Base interactions energy: -1922.533 where: short stacking energy: -840.949 Base-Backbone interact. energy: -1.979 local terms energy: -804.430765 where: bonds (distance) C4'-P energy: -133.224 bonds (distance) P-C4' energy: -136.161 flat angles C4'-P-C4' energy: -172.926 flat angles P-C4'-P energy: -108.965 tors. eta vs tors. theta energy: -253.154 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2711.363238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.363238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.268461 (E_RNA) where: Base-Base interactions energy: -1921.695 where: short stacking energy: -825.472 Base-Backbone interact. energy: -3.047 local terms energy: -790.526090 where: bonds (distance) C4'-P energy: -140.122 bonds (distance) P-C4' energy: -135.488 flat angles C4'-P-C4' energy: -163.274 flat angles P-C4'-P energy: -93.268 tors. eta vs tors. theta energy: -258.375 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2627.640615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.640615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.411246 (E_RNA) where: Base-Base interactions energy: -1854.756 where: short stacking energy: -786.769 Base-Backbone interact. energy: 0.226 local terms energy: -775.881529 where: bonds (distance) C4'-P energy: -139.815 bonds (distance) P-C4' energy: -127.178 flat angles C4'-P-C4' energy: -163.480 flat angles P-C4'-P energy: -104.540 tors. eta vs tors. theta energy: -240.868 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2528.422297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.422297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.744069 (E_RNA) where: Base-Base interactions energy: -1771.850 where: short stacking energy: -771.217 Base-Backbone interact. energy: 0.085 local terms energy: -758.979396 where: bonds (distance) C4'-P energy: -144.918 bonds (distance) P-C4' energy: -134.847 flat angles C4'-P-C4' energy: -159.190 flat angles P-C4'-P energy: -101.871 tors. eta vs tors. theta energy: -218.154 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2345.962771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.962771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.999633 (E_RNA) where: Base-Base interactions energy: -1669.825 where: short stacking energy: -682.278 Base-Backbone interact. energy: -1.320 local terms energy: -676.854212 where: bonds (distance) C4'-P energy: -115.488 bonds (distance) P-C4' energy: -129.195 flat angles C4'-P-C4' energy: -143.113 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -200.530 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2332.584283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.584283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.212541 (E_RNA) where: Base-Base interactions energy: -1679.672 where: short stacking energy: -717.532 Base-Backbone interact. energy: 3.275 local terms energy: -658.815328 where: bonds (distance) C4'-P energy: -92.873 bonds (distance) P-C4' energy: -110.854 flat angles C4'-P-C4' energy: -147.687 flat angles P-C4'-P energy: -92.908 tors. eta vs tors. theta energy: -214.493 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2115.191923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.191923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.128654 (E_RNA) where: Base-Base interactions energy: -1538.664 where: short stacking energy: -593.298 Base-Backbone interact. energy: -3.783 local terms energy: -578.681592 where: bonds (distance) C4'-P energy: -110.322 bonds (distance) P-C4' energy: -105.803 flat angles C4'-P-C4' energy: -119.113 flat angles P-C4'-P energy: -72.672 tors. eta vs tors. theta energy: -170.771 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -2139.247160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.247160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.448244 (E_RNA) where: Base-Base interactions energy: -1502.099 where: short stacking energy: -628.398 Base-Backbone interact. energy: -1.874 local terms energy: -640.474730 where: bonds (distance) C4'-P energy: -123.144 bonds (distance) P-C4' energy: -99.159 flat angles C4'-P-C4' energy: -154.347 flat angles P-C4'-P energy: -74.443 tors. eta vs tors. theta energy: -189.382 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2877.913619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.913619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.704089 (E_RNA) where: Base-Base interactions energy: -2031.913 where: short stacking energy: -879.608 Base-Backbone interact. energy: -4.419 local terms energy: -845.371796 where: bonds (distance) C4'-P energy: -138.979 bonds (distance) P-C4' energy: -151.265 flat angles C4'-P-C4' energy: -168.547 flat angles P-C4'-P energy: -121.377 tors. eta vs tors. theta energy: -265.204 Dist. restrs. and SS energy: 3.790 (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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2843.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.302733 (E_RNA) where: Base-Base interactions energy: -2013.146 where: short stacking energy: -874.281 Base-Backbone interact. energy: -2.330 local terms energy: -831.825913 where: bonds (distance) C4'-P energy: -136.478 bonds (distance) P-C4' energy: -140.911 flat angles C4'-P-C4' energy: -176.321 flat angles P-C4'-P energy: -109.950 tors. eta vs tors. theta energy: -268.166 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2704.814277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.814277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.747617 (E_RNA) where: Base-Base interactions energy: -1907.379 where: short stacking energy: -815.842 Base-Backbone interact. energy: -2.011 local terms energy: -801.357016 where: bonds (distance) C4'-P energy: -140.815 bonds (distance) P-C4' energy: -129.652 flat angles C4'-P-C4' energy: -168.999 flat angles P-C4'-P energy: -113.658 tors. eta vs tors. theta energy: -248.233 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: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2681.645358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.645358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.409315 (E_RNA) where: Base-Base interactions energy: -1911.139 where: short stacking energy: -828.216 Base-Backbone interact. energy: -1.699 local terms energy: -777.571733 where: bonds (distance) C4'-P energy: -134.909 bonds (distance) P-C4' energy: -105.632 flat angles C4'-P-C4' energy: -163.817 flat angles P-C4'-P energy: -119.688 tors. eta vs tors. theta energy: -253.526 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2603.434753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.434753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.764705 (E_RNA) where: Base-Base interactions energy: -1851.469 where: short stacking energy: -792.295 Base-Backbone interact. energy: -3.677 local terms energy: -752.618222 where: bonds (distance) C4'-P energy: -121.623 bonds (distance) P-C4' energy: -127.954 flat angles C4'-P-C4' energy: -165.682 flat angles P-C4'-P energy: -93.531 tors. eta vs tors. theta energy: -243.828 Dist. restrs. and SS energy: 4.330 (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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2514.420730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.420730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.887884 (E_RNA) where: Base-Base interactions energy: -1779.451 where: short stacking energy: -742.450 Base-Backbone interact. energy: -5.063 local terms energy: -732.374612 where: bonds (distance) C4'-P energy: -137.730 bonds (distance) P-C4' energy: -135.985 flat angles C4'-P-C4' energy: -139.326 flat angles P-C4'-P energy: -83.948 tors. eta vs tors. theta energy: -235.385 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2362.082628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.082628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.060277 (E_RNA) where: Base-Base interactions energy: -1678.353 where: short stacking energy: -711.348 Base-Backbone interact. energy: 0.390 local terms energy: -687.097750 where: bonds (distance) C4'-P energy: -113.090 bonds (distance) P-C4' energy: -120.616 flat angles C4'-P-C4' energy: -143.341 flat angles P-C4'-P energy: -95.289 tors. eta vs tors. theta energy: -214.763 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2246.774121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.774121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.528079 (E_RNA) where: Base-Base interactions energy: -1602.619 where: short stacking energy: -683.314 Base-Backbone interact. energy: 0.164 local terms energy: -657.073341 where: bonds (distance) C4'-P energy: -107.300 bonds (distance) P-C4' energy: -120.188 flat angles C4'-P-C4' energy: -145.319 flat angles P-C4'-P energy: -85.260 tors. eta vs tors. theta energy: -199.006 Dist. restrs. and SS energy: 12.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2075.421898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.421898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.983323 (E_RNA) where: Base-Base interactions energy: -1461.076 where: short stacking energy: -627.982 Base-Backbone interact. energy: -0.780 local terms energy: -629.127692 where: bonds (distance) C4'-P energy: -111.377 bonds (distance) P-C4' energy: -116.455 flat angles C4'-P-C4' energy: -134.785 flat angles P-C4'-P energy: -92.818 tors. eta vs tors. theta energy: -173.694 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -2146.701246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.701246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.381152 (E_RNA) where: Base-Base interactions energy: -1496.830 where: short stacking energy: -628.182 Base-Backbone interact. energy: 1.772 local terms energy: -658.323489 where: bonds (distance) C4'-P energy: -99.240 bonds (distance) P-C4' energy: -125.199 flat angles C4'-P-C4' energy: -144.562 flat angles P-C4'-P energy: -92.567 tors. eta vs tors. theta energy: -196.756 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2903.634831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.634831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.244902 (E_RNA) where: Base-Base interactions energy: -2036.499 where: short stacking energy: -861.660 Base-Backbone interact. energy: -0.863 local terms energy: -869.883465 where: bonds (distance) C4'-P energy: -147.872 bonds (distance) P-C4' energy: -152.699 flat angles C4'-P-C4' energy: -178.044 flat angles P-C4'-P energy: -126.442 tors. eta vs tors. theta energy: -264.827 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2819.826552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.826552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.391714 (E_RNA) where: Base-Base interactions energy: -1991.856 where: short stacking energy: -861.742 Base-Backbone interact. energy: -0.763 local terms energy: -832.772822 where: bonds (distance) C4'-P energy: -138.853 bonds (distance) P-C4' energy: -134.358 flat angles C4'-P-C4' energy: -177.890 flat angles P-C4'-P energy: -111.834 tors. eta vs tors. theta energy: -269.838 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2739.587659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.587659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.068922 (E_RNA) where: Base-Base interactions energy: -1953.351 where: short stacking energy: -849.781 Base-Backbone interact. energy: -0.349 local terms energy: -792.369466 where: bonds (distance) C4'-P energy: -130.365 bonds (distance) P-C4' energy: -128.461 flat angles C4'-P-C4' energy: -172.011 flat angles P-C4'-P energy: -107.674 tors. eta vs tors. theta energy: -253.858 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2683.746646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.746646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.951277 (E_RNA) where: Base-Base interactions energy: -1876.975 where: short stacking energy: -812.077 Base-Backbone interact. energy: -2.183 local terms energy: -807.793013 where: bonds (distance) C4'-P energy: -139.740 bonds (distance) P-C4' energy: -140.120 flat angles C4'-P-C4' energy: -159.704 flat angles P-C4'-P energy: -113.827 tors. eta vs tors. theta energy: -254.402 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2574.539169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.539169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.214142 (E_RNA) where: Base-Base interactions energy: -1859.718 where: short stacking energy: -785.697 Base-Backbone interact. energy: -0.338 local terms energy: -717.158164 where: bonds (distance) C4'-P energy: -111.999 bonds (distance) P-C4' energy: -123.497 flat angles C4'-P-C4' energy: -160.993 flat angles P-C4'-P energy: -78.570 tors. eta vs tors. theta energy: -242.099 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2496.600098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.600098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.651595 (E_RNA) where: Base-Base interactions energy: -1742.960 where: short stacking energy: -727.617 Base-Backbone interact. energy: -1.430 local terms energy: -757.261228 where: bonds (distance) C4'-P energy: -130.890 bonds (distance) P-C4' energy: -138.986 flat angles C4'-P-C4' energy: -162.204 flat angles P-C4'-P energy: -111.219 tors. eta vs tors. theta energy: -213.962 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2348.503635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.503635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.073007 (E_RNA) where: Base-Base interactions energy: -1673.778 where: short stacking energy: -703.341 Base-Backbone interact. energy: 0.357 local terms energy: -679.651523 where: bonds (distance) C4'-P energy: -123.499 bonds (distance) P-C4' energy: -111.688 flat angles C4'-P-C4' energy: -146.205 flat angles P-C4'-P energy: -81.582 tors. eta vs tors. theta energy: -216.678 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2284.145143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.145143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.180081 (E_RNA) where: Base-Base interactions energy: -1594.939 where: short stacking energy: -656.049 Base-Backbone interact. energy: -2.449 local terms energy: -690.792155 where: bonds (distance) C4'-P energy: -102.028 bonds (distance) P-C4' energy: -130.178 flat angles C4'-P-C4' energy: -146.476 flat angles P-C4'-P energy: -112.360 tors. eta vs tors. theta energy: -199.751 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: 422 Temperature: 1.300000 Total energy: -2193.702074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.702074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.871357 (E_RNA) where: Base-Base interactions energy: -1569.581 where: short stacking energy: -679.711 Base-Backbone interact. energy: 0.192 local terms energy: -640.482726 where: bonds (distance) C4'-P energy: -127.877 bonds (distance) P-C4' energy: -94.264 flat angles C4'-P-C4' energy: -136.533 flat angles P-C4'-P energy: -80.551 tors. eta vs tors. theta energy: -201.257 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1986.483905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.483905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.717343 (E_RNA) where: Base-Base interactions energy: -1439.444 where: short stacking energy: -587.496 Base-Backbone interact. energy: 2.125 local terms energy: -556.398225 where: bonds (distance) C4'-P energy: -96.622 bonds (distance) P-C4' energy: -92.545 flat angles C4'-P-C4' energy: -112.274 flat angles P-C4'-P energy: -80.617 tors. eta vs tors. theta energy: -174.340 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2885.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.165914 (E_RNA) where: Base-Base interactions energy: -2017.189 where: short stacking energy: -872.423 Base-Backbone interact. energy: 0.269 local terms energy: -872.246257 where: bonds (distance) C4'-P energy: -148.506 bonds (distance) P-C4' energy: -157.196 flat angles C4'-P-C4' energy: -177.260 flat angles P-C4'-P energy: -124.012 tors. eta vs tors. theta energy: -265.272 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2820.135340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.135340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.164753 (E_RNA) where: Base-Base interactions energy: -1985.816 where: short stacking energy: -848.886 Base-Backbone interact. energy: -2.365 local terms energy: -836.983450 where: bonds (distance) C4'-P energy: -152.194 bonds (distance) P-C4' energy: -130.805 flat angles C4'-P-C4' energy: -176.335 flat angles P-C4'-P energy: -117.264 tors. eta vs tors. theta energy: -260.386 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2722.091787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.091787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.524339 (E_RNA) where: Base-Base interactions energy: -1934.527 where: short stacking energy: -832.631 Base-Backbone interact. energy: -1.466 local terms energy: -791.530772 where: bonds (distance) C4'-P energy: -132.683 bonds (distance) P-C4' energy: -115.915 flat angles C4'-P-C4' energy: -173.451 flat angles P-C4'-P energy: -121.200 tors. eta vs tors. theta energy: -248.282 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2688.675293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.675293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.366110 (E_RNA) where: Base-Base interactions energy: -1902.667 where: short stacking energy: -798.475 Base-Backbone interact. energy: -2.672 local terms energy: -786.026764 where: bonds (distance) C4'-P energy: -124.324 bonds (distance) P-C4' energy: -137.441 flat angles C4'-P-C4' energy: -159.998 flat angles P-C4'-P energy: -102.945 tors. eta vs tors. theta energy: -261.318 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2601.304549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.304549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.364140 (E_RNA) where: Base-Base interactions energy: -1852.722 where: short stacking energy: -777.008 Base-Backbone interact. energy: 1.368 local terms energy: -760.009391 where: bonds (distance) C4'-P energy: -135.183 bonds (distance) P-C4' energy: -118.416 flat angles C4'-P-C4' energy: -158.231 flat angles P-C4'-P energy: -114.245 tors. eta vs tors. theta energy: -233.933 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2456.221945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.221945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.547544 (E_RNA) where: Base-Base interactions energy: -1737.192 where: short stacking energy: -734.407 Base-Backbone interact. energy: 9.007 local terms energy: -732.363400 where: bonds (distance) C4'-P energy: -132.141 bonds (distance) P-C4' energy: -133.773 flat angles C4'-P-C4' energy: -158.375 flat angles P-C4'-P energy: -93.677 tors. eta vs tors. theta energy: -214.397 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: 423 Temperature: 1.200000 Total energy: -2327.576988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.576988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.335360 (E_RNA) where: Base-Base interactions energy: -1649.329 where: short stacking energy: -687.409 Base-Backbone interact. energy: -2.043 local terms energy: -677.963419 where: bonds (distance) C4'-P energy: -106.524 bonds (distance) P-C4' energy: -140.129 flat angles C4'-P-C4' energy: -160.137 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -200.136 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2325.033950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.033950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.325072 (E_RNA) where: Base-Base interactions energy: -1638.754 where: short stacking energy: -678.237 Base-Backbone interact. energy: -0.790 local terms energy: -692.780216 where: bonds (distance) C4'-P energy: -123.091 bonds (distance) P-C4' energy: -120.384 flat angles C4'-P-C4' energy: -153.011 flat angles P-C4'-P energy: -86.461 tors. eta vs tors. theta energy: -209.833 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2288.435785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.435785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.679174 (E_RNA) where: Base-Base interactions energy: -1605.140 where: short stacking energy: -652.385 Base-Backbone interact. energy: -1.714 local terms energy: -683.825407 where: bonds (distance) C4'-P energy: -107.048 bonds (distance) P-C4' energy: -138.548 flat angles C4'-P-C4' energy: -149.154 flat angles P-C4'-P energy: -97.113 tors. eta vs tors. theta energy: -191.962 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -2005.039216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.039216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.145981 (E_RNA) where: Base-Base interactions energy: -1440.380 where: short stacking energy: -577.143 Base-Backbone interact. energy: 1.926 local terms energy: -573.691761 where: bonds (distance) C4'-P energy: -93.136 bonds (distance) P-C4' energy: -130.431 flat angles C4'-P-C4' energy: -115.241 flat angles P-C4'-P energy: -76.297 tors. eta vs tors. theta energy: -158.587 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2909.280962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.280962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.021925 (E_RNA) where: Base-Base interactions energy: -2071.874 where: short stacking energy: -874.337 Base-Backbone interact. energy: -0.728 local terms energy: -839.419168 where: bonds (distance) C4'-P energy: -139.045 bonds (distance) P-C4' energy: -136.351 flat angles C4'-P-C4' energy: -179.218 flat angles P-C4'-P energy: -120.254 tors. eta vs tors. theta energy: -264.552 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2817.124253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.124253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.194432 (E_RNA) where: Base-Base interactions energy: -2010.486 where: short stacking energy: -856.832 Base-Backbone interact. energy: -1.578 local terms energy: -810.130017 where: bonds (distance) C4'-P energy: -142.128 bonds (distance) P-C4' energy: -132.895 flat angles C4'-P-C4' energy: -164.609 flat angles P-C4'-P energy: -114.982 tors. eta vs tors. theta energy: -255.517 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2738.613601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.613601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.451171 (E_RNA) where: Base-Base interactions energy: -1928.187 where: short stacking energy: -826.211 Base-Backbone interact. energy: -1.135 local terms energy: -812.129228 where: bonds (distance) C4'-P energy: -134.010 bonds (distance) P-C4' energy: -139.912 flat angles C4'-P-C4' energy: -168.690 flat angles P-C4'-P energy: -122.674 tors. eta vs tors. theta energy: -246.843 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2675.726076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.726076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.018130 (E_RNA) where: Base-Base interactions energy: -1897.373 where: short stacking energy: -791.673 Base-Backbone interact. energy: -4.559 local terms energy: -781.085651 where: bonds (distance) C4'-P energy: -140.263 bonds (distance) P-C4' energy: -135.375 flat angles C4'-P-C4' energy: -150.514 flat angles P-C4'-P energy: -114.911 tors. eta vs tors. theta energy: -240.023 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2598.122204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.122204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.361412 (E_RNA) where: Base-Base interactions energy: -1856.540 where: short stacking energy: -798.520 Base-Backbone interact. energy: -0.963 local terms energy: -744.858467 where: bonds (distance) C4'-P energy: -128.113 bonds (distance) P-C4' energy: -114.247 flat angles C4'-P-C4' energy: -150.822 flat angles P-C4'-P energy: -100.922 tors. eta vs tors. theta energy: -250.755 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2505.481795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.481795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.904136 (E_RNA) where: Base-Base interactions energy: -1794.323 where: short stacking energy: -777.584 Base-Backbone interact. energy: -1.399 local terms energy: -713.182135 where: bonds (distance) C4'-P energy: -118.804 bonds (distance) P-C4' energy: -103.809 flat angles C4'-P-C4' energy: -149.126 flat angles P-C4'-P energy: -104.385 tors. eta vs tors. theta energy: -237.057 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2383.047539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.047539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.632499 (E_RNA) where: Base-Base interactions energy: -1687.997 where: short stacking energy: -710.438 Base-Backbone interact. energy: -1.328 local terms energy: -698.307496 where: bonds (distance) C4'-P energy: -107.936 bonds (distance) P-C4' energy: -127.981 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -106.084 tors. eta vs tors. theta energy: -209.470 Dist. restrs. and SS energy: 4.585 (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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2301.462013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.462013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.203272 (E_RNA) where: Base-Base interactions energy: -1645.564 where: short stacking energy: -667.490 Base-Backbone interact. energy: -1.960 local terms energy: -656.680124 where: bonds (distance) C4'-P energy: -97.459 bonds (distance) P-C4' energy: -132.651 flat angles C4'-P-C4' energy: -144.771 flat angles P-C4'-P energy: -82.745 tors. eta vs tors. theta energy: -199.054 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -2254.826332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.826332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.737226 (E_RNA) where: Base-Base interactions energy: -1596.372 where: short stacking energy: -646.372 Base-Backbone interact. energy: 2.328 local terms energy: -663.693227 where: bonds (distance) C4'-P energy: -136.629 bonds (distance) P-C4' energy: -115.975 flat angles C4'-P-C4' energy: -139.572 flat angles P-C4'-P energy: -87.607 tors. eta vs tors. theta energy: -183.910 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -2042.236680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.236680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.788854 (E_RNA) where: Base-Base interactions energy: -1459.672 where: short stacking energy: -573.964 Base-Backbone interact. energy: -0.902 local terms energy: -592.215500 where: bonds (distance) C4'-P energy: -104.379 bonds (distance) P-C4' energy: -120.890 flat angles C4'-P-C4' energy: -123.952 flat angles P-C4'-P energy: -85.147 tors. eta vs tors. theta energy: -157.848 Dist. restrs. and SS energy: 10.552 (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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2880.711440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.711440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.176583 (E_RNA) where: Base-Base interactions energy: -2017.223 where: short stacking energy: -849.140 Base-Backbone interact. energy: -2.416 local terms energy: -863.538308 where: bonds (distance) C4'-P energy: -154.245 bonds (distance) P-C4' energy: -150.406 flat angles C4'-P-C4' energy: -171.739 flat angles P-C4'-P energy: -131.790 tors. eta vs tors. theta energy: -255.358 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2873.487519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.487519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.841045 (E_RNA) where: Base-Base interactions energy: -2030.140 where: short stacking energy: -871.783 Base-Backbone interact. energy: -3.583 local terms energy: -844.117933 where: bonds (distance) C4'-P energy: -133.616 bonds (distance) P-C4' energy: -153.304 flat angles C4'-P-C4' energy: -176.868 flat angles P-C4'-P energy: -112.387 tors. eta vs tors. theta energy: -267.943 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2728.759859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.759859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.807514 (E_RNA) where: Base-Base interactions energy: -1937.288 where: short stacking energy: -846.356 Base-Backbone interact. energy: -2.430 local terms energy: -791.089424 where: bonds (distance) C4'-P energy: -137.031 bonds (distance) P-C4' energy: -132.581 flat angles C4'-P-C4' energy: -161.991 flat angles P-C4'-P energy: -109.312 tors. eta vs tors. theta energy: -250.175 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2664.779749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.779749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.861327 (E_RNA) where: Base-Base interactions energy: -1892.075 where: short stacking energy: -791.052 Base-Backbone interact. energy: -1.542 local terms energy: -775.244435 where: bonds (distance) C4'-P energy: -128.788 bonds (distance) P-C4' energy: -142.038 flat angles C4'-P-C4' energy: -152.264 flat angles P-C4'-P energy: -116.592 tors. eta vs tors. theta energy: -235.562 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2607.240203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.240203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.078482 (E_RNA) where: Base-Base interactions energy: -1855.943 where: short stacking energy: -780.459 Base-Backbone interact. energy: -1.539 local terms energy: -752.596526 where: bonds (distance) C4'-P energy: -132.305 bonds (distance) P-C4' energy: -112.886 flat angles C4'-P-C4' energy: -153.459 flat angles P-C4'-P energy: -107.197 tors. eta vs tors. theta energy: -246.749 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2554.031125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.031125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.046008 (E_RNA) where: Base-Base interactions energy: -1817.309 where: short stacking energy: -760.017 Base-Backbone interact. energy: -2.204 local terms energy: -738.533563 where: bonds (distance) C4'-P energy: -119.723 bonds (distance) P-C4' energy: -124.471 flat angles C4'-P-C4' energy: -158.767 flat angles P-C4'-P energy: -101.526 tors. eta vs tors. theta energy: -234.046 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2327.249407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.249407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.024655 (E_RNA) where: Base-Base interactions energy: -1672.250 where: short stacking energy: -705.515 Base-Backbone interact. energy: -2.176 local terms energy: -657.599368 where: bonds (distance) C4'-P energy: -103.057 bonds (distance) P-C4' energy: -127.276 flat angles C4'-P-C4' energy: -126.664 flat angles P-C4'-P energy: -91.385 tors. eta vs tors. theta energy: -209.218 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2299.270577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.270577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.684185 (E_RNA) where: Base-Base interactions energy: -1614.117 where: short stacking energy: -700.751 Base-Backbone interact. energy: -2.780 local terms energy: -687.787721 where: bonds (distance) C4'-P energy: -126.281 bonds (distance) P-C4' energy: -98.395 flat angles C4'-P-C4' energy: -156.534 flat angles P-C4'-P energy: -95.534 tors. eta vs tors. theta energy: -211.043 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2197.671908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.671908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.584822 (E_RNA) where: Base-Base interactions energy: -1561.572 where: short stacking energy: -655.444 Base-Backbone interact. energy: 2.413 local terms energy: -644.424960 where: bonds (distance) C4'-P energy: -119.488 bonds (distance) P-C4' energy: -112.069 flat angles C4'-P-C4' energy: -143.610 flat angles P-C4'-P energy: -75.460 tors. eta vs tors. theta energy: -193.799 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -2066.251095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.251095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.590833 (E_RNA) where: Base-Base interactions energy: -1495.414 where: short stacking energy: -623.504 Base-Backbone interact. energy: -1.279 local terms energy: -589.898150 where: bonds (distance) C4'-P energy: -104.738 bonds (distance) P-C4' energy: -88.671 flat angles C4'-P-C4' energy: -133.437 flat angles P-C4'-P energy: -100.086 tors. eta vs tors. theta energy: -162.967 Dist. restrs. and SS energy: 20.340 (S_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: 426 Temperature: 0.900000 Total energy: -2897.183559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.183559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.312209 (E_RNA) where: Base-Base interactions energy: -2018.637 where: short stacking energy: -860.512 Base-Backbone interact. energy: -3.643 local terms energy: -878.032560 where: bonds (distance) C4'-P energy: -163.812 bonds (distance) P-C4' energy: -152.354 flat angles C4'-P-C4' energy: -176.702 flat angles P-C4'-P energy: -120.269 tors. eta vs tors. theta energy: -264.897 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2859.784986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.784986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.847392 (E_RNA) where: Base-Base interactions energy: -2043.960 where: short stacking energy: -866.576 Base-Backbone interact. energy: -4.172 local terms energy: -816.714666 where: bonds (distance) C4'-P energy: -124.616 bonds (distance) P-C4' energy: -151.050 flat angles C4'-P-C4' energy: -171.499 flat angles P-C4'-P energy: -107.066 tors. eta vs tors. theta energy: -262.484 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: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2752.020777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.020777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.074051 (E_RNA) where: Base-Base interactions energy: -1931.803 where: short stacking energy: -820.588 Base-Backbone interact. energy: -3.422 local terms energy: -818.849186 where: bonds (distance) C4'-P energy: -131.472 bonds (distance) P-C4' energy: -135.881 flat angles C4'-P-C4' energy: -176.789 flat angles P-C4'-P energy: -114.227 tors. eta vs tors. theta energy: -260.481 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2661.429262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.429262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.020093 (E_RNA) where: Base-Base interactions energy: -1863.656 where: short stacking energy: -813.891 Base-Backbone interact. energy: -3.210 local terms energy: -800.154264 where: bonds (distance) C4'-P energy: -149.352 bonds (distance) P-C4' energy: -137.202 flat angles C4'-P-C4' energy: -159.576 flat angles P-C4'-P energy: -100.868 tors. eta vs tors. theta energy: -253.156 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2619.897414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.897414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.198691 (E_RNA) where: Base-Base interactions energy: -1845.708 where: short stacking energy: -790.613 Base-Backbone interact. energy: 1.246 local terms energy: -778.736641 where: bonds (distance) C4'-P energy: -131.520 bonds (distance) P-C4' energy: -134.325 flat angles C4'-P-C4' energy: -158.793 flat angles P-C4'-P energy: -108.970 tors. eta vs tors. theta energy: -245.129 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2503.981169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.981169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.362089 (E_RNA) where: Base-Base interactions energy: -1774.145 where: short stacking energy: -764.679 Base-Backbone interact. energy: -0.797 local terms energy: -733.420151 where: bonds (distance) C4'-P energy: -118.527 bonds (distance) P-C4' energy: -112.930 flat angles C4'-P-C4' energy: -158.709 flat angles P-C4'-P energy: -104.744 tors. eta vs tors. theta energy: -238.510 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2398.763463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.763463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.307902 (E_RNA) where: Base-Base interactions energy: -1694.522 where: short stacking energy: -690.763 Base-Backbone interact. energy: -0.571 local terms energy: -707.215256 where: bonds (distance) C4'-P energy: -130.018 bonds (distance) P-C4' energy: -134.508 flat angles C4'-P-C4' energy: -147.291 flat angles P-C4'-P energy: -91.226 tors. eta vs tors. theta energy: -204.172 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2333.980397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.980397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.451561 (E_RNA) where: Base-Base interactions energy: -1662.050 where: short stacking energy: -690.175 Base-Backbone interact. energy: -1.201 local terms energy: -675.200359 where: bonds (distance) C4'-P energy: -120.542 bonds (distance) P-C4' energy: -117.632 flat angles C4'-P-C4' energy: -144.363 flat angles P-C4'-P energy: -83.628 tors. eta vs tors. theta energy: -209.035 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -2265.589193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.589193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.419661 (E_RNA) where: Base-Base interactions energy: -1614.792 where: short stacking energy: -661.840 Base-Backbone interact. energy: -0.568 local terms energy: -653.059589 where: bonds (distance) C4'-P energy: -113.262 bonds (distance) P-C4' energy: -125.136 flat angles C4'-P-C4' energy: -134.982 flat angles P-C4'-P energy: -89.093 tors. eta vs tors. theta energy: -190.587 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: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -2076.413353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.413353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.004948 (E_RNA) where: Base-Base interactions energy: -1450.325 where: short stacking energy: -603.043 Base-Backbone interact. energy: -1.078 local terms energy: -638.601827 where: bonds (distance) C4'-P energy: -120.127 bonds (distance) P-C4' energy: -130.579 flat angles C4'-P-C4' energy: -139.011 flat angles P-C4'-P energy: -88.183 tors. eta vs tors. theta energy: -160.702 Dist. restrs. and SS energy: 13.592 (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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2895.582774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.582774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.051727 (E_RNA) where: Base-Base interactions energy: -2057.827 where: short stacking energy: -891.268 Base-Backbone interact. energy: -1.169 local terms energy: -841.055911 where: bonds (distance) C4'-P energy: -136.586 bonds (distance) P-C4' energy: -146.353 flat angles C4'-P-C4' energy: -180.984 flat angles P-C4'-P energy: -116.621 tors. eta vs tors. theta energy: -260.512 Dist. restrs. and SS energy: 4.469 (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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2793.068176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.068176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.630702 (E_RNA) where: Base-Base interactions energy: -1977.328 where: short stacking energy: -854.029 Base-Backbone interact. energy: 0.870 local terms energy: -821.172589 where: bonds (distance) C4'-P energy: -151.687 bonds (distance) P-C4' energy: -141.199 flat angles C4'-P-C4' energy: -166.489 flat angles P-C4'-P energy: -116.694 tors. eta vs tors. theta energy: -245.103 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2732.244530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.244530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.333367 (E_RNA) where: Base-Base interactions energy: -1931.957 where: short stacking energy: -810.544 Base-Backbone interact. energy: -5.653 local terms energy: -797.723755 where: bonds (distance) C4'-P energy: -138.447 bonds (distance) P-C4' energy: -130.188 flat angles C4'-P-C4' energy: -166.602 flat angles P-C4'-P energy: -116.585 tors. eta vs tors. theta energy: -245.902 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2688.995980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.995980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.515599 (E_RNA) where: Base-Base interactions energy: -1893.058 where: short stacking energy: -811.357 Base-Backbone interact. energy: -1.058 local terms energy: -802.399852 where: bonds (distance) C4'-P energy: -122.275 bonds (distance) P-C4' energy: -138.819 flat angles C4'-P-C4' energy: -178.070 flat angles P-C4'-P energy: -112.361 tors. eta vs tors. theta energy: -250.876 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2616.948318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.948318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.872659 (E_RNA) where: Base-Base interactions energy: -1848.237 where: short stacking energy: -785.776 Base-Backbone interact. energy: -1.573 local terms energy: -769.062014 where: bonds (distance) C4'-P energy: -120.648 bonds (distance) P-C4' energy: -148.628 flat angles C4'-P-C4' energy: -154.448 flat angles P-C4'-P energy: -104.661 tors. eta vs tors. theta energy: -240.676 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2478.234887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.234887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.491189 (E_RNA) where: Base-Base interactions energy: -1754.422 where: short stacking energy: -746.898 Base-Backbone interact. energy: -1.863 local terms energy: -724.205858 where: bonds (distance) C4'-P energy: -135.112 bonds (distance) P-C4' energy: -116.075 flat angles C4'-P-C4' energy: -159.279 flat angles P-C4'-P energy: -95.884 tors. eta vs tors. theta energy: -217.856 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2364.523091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.523091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.801135 (E_RNA) where: Base-Base interactions energy: -1658.304 where: short stacking energy: -679.154 Base-Backbone interact. energy: -0.662 local terms energy: -709.835418 where: bonds (distance) C4'-P energy: -131.929 bonds (distance) P-C4' energy: -130.163 flat angles C4'-P-C4' energy: -135.869 flat angles P-C4'-P energy: -101.427 tors. eta vs tors. theta energy: -210.447 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2337.255375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.255375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.749175 (E_RNA) where: Base-Base interactions energy: -1641.104 where: short stacking energy: -686.950 Base-Backbone interact. energy: 0.569 local terms energy: -701.214406 where: bonds (distance) C4'-P energy: -126.575 bonds (distance) P-C4' energy: -121.018 flat angles C4'-P-C4' energy: -144.326 flat angles P-C4'-P energy: -102.317 tors. eta vs tors. theta energy: -206.978 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2230.902441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.902441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.098164 (E_RNA) where: Base-Base interactions energy: -1579.175 where: short stacking energy: -666.636 Base-Backbone interact. energy: -1.834 local terms energy: -653.088766 where: bonds (distance) C4'-P energy: -121.612 bonds (distance) P-C4' energy: -107.071 flat angles C4'-P-C4' energy: -132.394 flat angles P-C4'-P energy: -102.959 tors. eta vs tors. theta energy: -189.053 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -2049.418144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.160275 (E_RNA) where: Base-Base interactions energy: -1446.667 where: short stacking energy: -605.122 Base-Backbone interact. energy: 1.580 local terms energy: -616.073767 where: bonds (distance) C4'-P energy: -109.440 bonds (distance) P-C4' energy: -114.491 flat angles C4'-P-C4' energy: -134.109 flat angles P-C4'-P energy: -91.675 tors. eta vs tors. theta energy: -166.358 Dist. restrs. and SS energy: 11.742 (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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2916.639699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.639699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.778076 (E_RNA) where: Base-Base interactions energy: -2068.023 where: short stacking energy: -872.241 Base-Backbone interact. energy: -0.499 local terms energy: -854.255406 where: bonds (distance) C4'-P energy: -130.484 bonds (distance) P-C4' energy: -163.204 flat angles C4'-P-C4' energy: -177.169 flat angles P-C4'-P energy: -123.170 tors. eta vs tors. theta energy: -260.229 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2814.601396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.601396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.806363 (E_RNA) where: Base-Base interactions energy: -1978.732 where: short stacking energy: -856.228 Base-Backbone interact. energy: -0.951 local terms energy: -842.123344 where: bonds (distance) C4'-P energy: -127.689 bonds (distance) P-C4' energy: -153.156 flat angles C4'-P-C4' energy: -166.545 flat angles P-C4'-P energy: -127.378 tors. eta vs tors. theta energy: -267.356 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2725.758543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.758543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.919202 (E_RNA) where: Base-Base interactions energy: -1912.422 where: short stacking energy: -840.895 Base-Backbone interact. energy: -1.118 local terms energy: -814.379607 where: bonds (distance) C4'-P energy: -149.888 bonds (distance) P-C4' energy: -144.859 flat angles C4'-P-C4' energy: -162.969 flat angles P-C4'-P energy: -103.522 tors. eta vs tors. theta energy: -253.143 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2711.665041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.665041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.580535 (E_RNA) where: Base-Base interactions energy: -1934.345 where: short stacking energy: -806.434 Base-Backbone interact. energy: -1.879 local terms energy: -781.356625 where: bonds (distance) C4'-P energy: -128.343 bonds (distance) P-C4' energy: -140.382 flat angles C4'-P-C4' energy: -166.470 flat angles P-C4'-P energy: -104.793 tors. eta vs tors. theta energy: -241.370 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2587.622120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.622120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.904544 (E_RNA) where: Base-Base interactions energy: -1838.771 where: short stacking energy: -789.123 Base-Backbone interact. energy: -2.065 local terms energy: -749.067949 where: bonds (distance) C4'-P energy: -123.845 bonds (distance) P-C4' energy: -132.401 flat angles C4'-P-C4' energy: -156.852 flat angles P-C4'-P energy: -92.649 tors. eta vs tors. theta energy: -243.321 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2495.101969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.101969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.170240 (E_RNA) where: Base-Base interactions energy: -1757.155 where: short stacking energy: -749.459 Base-Backbone interact. energy: -0.295 local terms energy: -739.720603 where: bonds (distance) C4'-P energy: -124.375 bonds (distance) P-C4' energy: -129.898 flat angles C4'-P-C4' energy: -157.525 flat angles P-C4'-P energy: -108.247 tors. eta vs tors. theta energy: -219.676 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2402.672529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.672529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.325573 (E_RNA) where: Base-Base interactions energy: -1696.323 where: short stacking energy: -715.705 Base-Backbone interact. energy: -0.041 local terms energy: -709.962409 where: bonds (distance) C4'-P energy: -131.951 bonds (distance) P-C4' energy: -128.619 flat angles C4'-P-C4' energy: -144.451 flat angles P-C4'-P energy: -100.104 tors. eta vs tors. theta energy: -204.838 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2395.082739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.082739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.398141 (E_RNA) where: Base-Base interactions energy: -1672.206 where: short stacking energy: -713.206 Base-Backbone interact. energy: -1.789 local terms energy: -731.402923 where: bonds (distance) C4'-P energy: -126.133 bonds (distance) P-C4' energy: -136.662 flat angles C4'-P-C4' energy: -153.473 flat angles P-C4'-P energy: -94.794 tors. eta vs tors. theta energy: -220.341 Dist. restrs. and SS energy: 10.315 (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: 428 Temperature: 1.300000 Total energy: -2227.127245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.384995 (E_RNA) where: Base-Base interactions energy: -1573.584 where: short stacking energy: -664.892 Base-Backbone interact. energy: 1.010 local terms energy: -659.810348 where: bonds (distance) C4'-P energy: -117.668 bonds (distance) P-C4' energy: -120.578 flat angles C4'-P-C4' energy: -133.046 flat angles P-C4'-P energy: -85.655 tors. eta vs tors. theta energy: -202.864 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -2081.624524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.624524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.468134 (E_RNA) where: Base-Base interactions energy: -1529.113 where: short stacking energy: -636.604 Base-Backbone interact. energy: 1.301 local terms energy: -561.655379 where: bonds (distance) C4'-P energy: -84.769 bonds (distance) P-C4' energy: -95.904 flat angles C4'-P-C4' energy: -123.416 flat angles P-C4'-P energy: -78.163 tors. eta vs tors. theta energy: -179.403 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2888.671019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.671019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.342832 (E_RNA) where: Base-Base interactions energy: -2037.049 where: short stacking energy: -874.889 Base-Backbone interact. energy: -5.135 local terms energy: -849.159214 where: bonds (distance) C4'-P energy: -153.052 bonds (distance) P-C4' energy: -132.765 flat angles C4'-P-C4' energy: -175.519 flat angles P-C4'-P energy: -134.596 tors. eta vs tors. theta energy: -253.226 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2811.897074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.897074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.039541 (E_RNA) where: Base-Base interactions energy: -1967.086 where: short stacking energy: -827.960 Base-Backbone interact. energy: -0.896 local terms energy: -849.057724 where: bonds (distance) C4'-P energy: -141.598 bonds (distance) P-C4' energy: -149.226 flat angles C4'-P-C4' energy: -183.797 flat angles P-C4'-P energy: -119.958 tors. eta vs tors. theta energy: -254.479 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2747.609670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.609670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.736843 (E_RNA) where: Base-Base interactions energy: -1929.551 where: short stacking energy: -837.514 Base-Backbone interact. energy: -1.846 local terms energy: -817.339774 where: bonds (distance) C4'-P energy: -140.294 bonds (distance) P-C4' energy: -138.265 flat angles C4'-P-C4' energy: -167.761 flat angles P-C4'-P energy: -122.168 tors. eta vs tors. theta energy: -248.851 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2687.428950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.428950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.968068 (E_RNA) where: Base-Base interactions energy: -1900.785 where: short stacking energy: -803.331 Base-Backbone interact. energy: -3.357 local terms energy: -788.825241 where: bonds (distance) C4'-P energy: -137.635 bonds (distance) P-C4' energy: -128.329 flat angles C4'-P-C4' energy: -177.932 flat angles P-C4'-P energy: -96.859 tors. eta vs tors. theta energy: -248.071 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2591.391156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.391156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.797205 (E_RNA) where: Base-Base interactions energy: -1817.002 where: short stacking energy: -775.251 Base-Backbone interact. energy: 2.440 local terms energy: -783.234998 where: bonds (distance) C4'-P energy: -140.234 bonds (distance) P-C4' energy: -138.174 flat angles C4'-P-C4' energy: -165.373 flat angles P-C4'-P energy: -103.746 tors. eta vs tors. theta energy: -235.707 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2466.686714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.686714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.071805 (E_RNA) where: Base-Base interactions energy: -1758.840 where: short stacking energy: -765.651 Base-Backbone interact. energy: -0.954 local terms energy: -710.278462 where: bonds (distance) C4'-P energy: -106.736 bonds (distance) P-C4' energy: -128.272 flat angles C4'-P-C4' energy: -152.671 flat angles P-C4'-P energy: -86.484 tors. eta vs tors. theta energy: -236.115 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2430.840776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.840776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.418061 (E_RNA) where: Base-Base interactions energy: -1703.560 where: short stacking energy: -701.068 Base-Backbone interact. energy: -1.489 local terms energy: -730.369375 where: bonds (distance) C4'-P energy: -119.878 bonds (distance) P-C4' energy: -132.973 flat angles C4'-P-C4' energy: -159.434 flat angles P-C4'-P energy: -100.181 tors. eta vs tors. theta energy: -217.903 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2340.123151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.123151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.812996 (E_RNA) where: Base-Base interactions energy: -1645.881 where: short stacking energy: -682.117 Base-Backbone interact. energy: -0.918 local terms energy: -698.014075 where: bonds (distance) C4'-P energy: -122.383 bonds (distance) P-C4' energy: -123.917 flat angles C4'-P-C4' energy: -151.790 flat angles P-C4'-P energy: -91.127 tors. eta vs tors. theta energy: -208.797 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2286.427309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.427309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.370471 (E_RNA) where: Base-Base interactions energy: -1601.352 where: short stacking energy: -693.808 Base-Backbone interact. energy: -2.318 local terms energy: -694.700386 where: bonds (distance) C4'-P energy: -120.446 bonds (distance) P-C4' energy: -117.295 flat angles C4'-P-C4' energy: -146.592 flat angles P-C4'-P energy: -95.462 tors. eta vs tors. theta energy: -214.906 Dist. restrs. and SS energy: 11.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -2096.766312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.766312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.083463 (E_RNA) where: Base-Base interactions energy: -1512.875 where: short stacking energy: -627.802 Base-Backbone interact. energy: 0.596 local terms energy: -588.804045 where: bonds (distance) C4'-P energy: -102.526 bonds (distance) P-C4' energy: -101.543 flat angles C4'-P-C4' energy: -135.354 flat angles P-C4'-P energy: -76.290 tors. eta vs tors. theta energy: -173.091 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2902.919469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.919469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.177831 (E_RNA) where: Base-Base interactions energy: -2048.960 where: short stacking energy: -877.822 Base-Backbone interact. energy: -1.965 local terms energy: -855.253109 where: bonds (distance) C4'-P energy: -149.214 bonds (distance) P-C4' energy: -153.424 flat angles C4'-P-C4' energy: -181.033 flat angles P-C4'-P energy: -118.552 tors. eta vs tors. theta energy: -253.031 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2830.338821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.338821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.590146 (E_RNA) where: Base-Base interactions energy: -2011.125 where: short stacking energy: -881.045 Base-Backbone interact. energy: -1.201 local terms energy: -824.263994 where: bonds (distance) C4'-P energy: -141.799 bonds (distance) P-C4' energy: -139.811 flat angles C4'-P-C4' energy: -169.080 flat angles P-C4'-P energy: -114.073 tors. eta vs tors. theta energy: -259.501 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2683.678409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.118026 (E_RNA) where: Base-Base interactions energy: -1918.246 where: short stacking energy: -813.635 Base-Backbone interact. energy: -2.311 local terms energy: -765.560803 where: bonds (distance) C4'-P energy: -123.943 bonds (distance) P-C4' energy: -136.585 flat angles C4'-P-C4' energy: -163.848 flat angles P-C4'-P energy: -104.627 tors. eta vs tors. theta energy: -236.558 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2787.525946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.525946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.947793 (E_RNA) where: Base-Base interactions energy: -1976.428 where: short stacking energy: -864.537 Base-Backbone interact. energy: -0.494 local terms energy: -816.026009 where: bonds (distance) C4'-P energy: -133.198 bonds (distance) P-C4' energy: -141.640 flat angles C4'-P-C4' energy: -177.108 flat angles P-C4'-P energy: -105.950 tors. eta vs tors. theta energy: -258.129 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2565.922147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.922147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.396870 (E_RNA) where: Base-Base interactions energy: -1817.200 where: short stacking energy: -787.001 Base-Backbone interact. energy: -0.718 local terms energy: -751.478884 where: bonds (distance) C4'-P energy: -128.331 bonds (distance) P-C4' energy: -130.417 flat angles C4'-P-C4' energy: -153.137 flat angles P-C4'-P energy: -103.650 tors. eta vs tors. theta energy: -235.943 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2464.929070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.929070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.975872 (E_RNA) where: Base-Base interactions energy: -1759.850 where: short stacking energy: -746.689 Base-Backbone interact. energy: 0.841 local terms energy: -707.966533 where: bonds (distance) C4'-P energy: -116.351 bonds (distance) P-C4' energy: -117.444 flat angles C4'-P-C4' energy: -146.296 flat angles P-C4'-P energy: -98.609 tors. eta vs tors. theta energy: -229.266 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2392.484559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.484559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.738470 (E_RNA) where: Base-Base interactions energy: -1711.250 where: short stacking energy: -714.590 Base-Backbone interact. energy: -1.323 local terms energy: -683.165845 where: bonds (distance) C4'-P energy: -106.851 bonds (distance) P-C4' energy: -129.853 flat angles C4'-P-C4' energy: -149.086 flat angles P-C4'-P energy: -97.424 tors. eta vs tors. theta energy: -199.953 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2315.227081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.227081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.094008 (E_RNA) where: Base-Base interactions energy: -1625.576 where: short stacking energy: -671.526 Base-Backbone interact. energy: 1.348 local terms energy: -693.866346 where: bonds (distance) C4'-P energy: -114.016 bonds (distance) P-C4' energy: -131.620 flat angles C4'-P-C4' energy: -145.708 flat angles P-C4'-P energy: -97.505 tors. eta vs tors. theta energy: -205.017 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2212.111871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.111871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.898359 (E_RNA) where: Base-Base interactions energy: -1568.577 where: short stacking energy: -639.479 Base-Backbone interact. energy: 1.770 local terms energy: -653.091313 where: bonds (distance) C4'-P energy: -118.367 bonds (distance) P-C4' energy: -125.311 flat angles C4'-P-C4' energy: -134.279 flat angles P-C4'-P energy: -87.524 tors. eta vs tors. theta energy: -187.610 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -2088.918334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.918334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.802462 (E_RNA) where: Base-Base interactions energy: -1495.803 where: short stacking energy: -597.589 Base-Backbone interact. energy: -0.202 local terms energy: -602.797670 where: bonds (distance) C4'-P energy: -124.056 bonds (distance) P-C4' energy: -98.495 flat angles C4'-P-C4' energy: -125.654 flat angles P-C4'-P energy: -81.574 tors. eta vs tors. theta energy: -173.019 Dist. restrs. and SS energy: 9.884 (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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2906.694753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.694753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.432219 (E_RNA) where: Base-Base interactions energy: -2064.142 where: short stacking energy: -857.698 Base-Backbone interact. energy: 0.341 local terms energy: -845.631156 where: bonds (distance) C4'-P energy: -142.887 bonds (distance) P-C4' energy: -157.661 flat angles C4'-P-C4' energy: -169.793 flat angles P-C4'-P energy: -125.959 tors. eta vs tors. theta energy: -249.331 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2827.109081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.109081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.094201 (E_RNA) where: Base-Base interactions energy: -1986.709 where: short stacking energy: -865.476 Base-Backbone interact. energy: -2.009 local terms energy: -844.376503 where: bonds (distance) C4'-P energy: -151.338 bonds (distance) P-C4' energy: -139.538 flat angles C4'-P-C4' energy: -170.809 flat angles P-C4'-P energy: -119.616 tors. eta vs tors. theta energy: -263.076 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2739.554388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.554388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.994194 (E_RNA) where: Base-Base interactions energy: -1948.463 where: short stacking energy: -825.104 Base-Backbone interact. energy: 5.658 local terms energy: -800.189033 where: bonds (distance) C4'-P energy: -136.713 bonds (distance) P-C4' energy: -137.941 flat angles C4'-P-C4' energy: -160.889 flat angles P-C4'-P energy: -117.220 tors. eta vs tors. theta energy: -247.425 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2709.535928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.535928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.125581 (E_RNA) where: Base-Base interactions energy: -1928.905 where: short stacking energy: -826.364 Base-Backbone interact. energy: -1.978 local terms energy: -787.242481 where: bonds (distance) C4'-P energy: -140.148 bonds (distance) P-C4' energy: -112.540 flat angles C4'-P-C4' energy: -167.846 flat angles P-C4'-P energy: -108.911 tors. eta vs tors. theta energy: -257.796 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2560.199474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.199474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.159770 (E_RNA) where: Base-Base interactions energy: -1815.957 where: short stacking energy: -760.697 Base-Backbone interact. energy: -1.791 local terms energy: -745.412510 where: bonds (distance) C4'-P energy: -122.949 bonds (distance) P-C4' energy: -145.385 flat angles C4'-P-C4' energy: -149.274 flat angles P-C4'-P energy: -95.724 tors. eta vs tors. theta energy: -232.081 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2439.554061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.554061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.432310 (E_RNA) where: Base-Base interactions energy: -1730.264 where: short stacking energy: -714.661 Base-Backbone interact. energy: 0.113 local terms energy: -713.281289 where: bonds (distance) C4'-P energy: -134.434 bonds (distance) P-C4' energy: -130.172 flat angles C4'-P-C4' energy: -149.182 flat angles P-C4'-P energy: -91.591 tors. eta vs tors. theta energy: -207.903 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2436.627957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.627957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.273361 (E_RNA) where: Base-Base interactions energy: -1713.722 where: short stacking energy: -718.280 Base-Backbone interact. energy: -3.542 local terms energy: -723.009488 where: bonds (distance) C4'-P energy: -121.667 bonds (distance) P-C4' energy: -132.208 flat angles C4'-P-C4' energy: -158.654 flat angles P-C4'-P energy: -95.123 tors. eta vs tors. theta energy: -215.358 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2313.352812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.352812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.650719 (E_RNA) where: Base-Base interactions energy: -1622.089 where: short stacking energy: -664.397 Base-Backbone interact. energy: -0.400 local terms energy: -696.161781 where: bonds (distance) C4'-P energy: -116.398 bonds (distance) P-C4' energy: -120.433 flat angles C4'-P-C4' energy: -142.452 flat angles P-C4'-P energy: -100.427 tors. eta vs tors. theta energy: -216.451 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2286.530082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.530082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.124413 (E_RNA) where: Base-Base interactions energy: -1638.635 where: short stacking energy: -698.435 Base-Backbone interact. energy: -2.567 local terms energy: -657.922752 where: bonds (distance) C4'-P energy: -101.131 bonds (distance) P-C4' energy: -132.241 flat angles C4'-P-C4' energy: -152.676 flat angles P-C4'-P energy: -74.724 tors. eta vs tors. theta energy: -197.151 Dist. restrs. and SS energy: 12.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -2115.007846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.007846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.735161 (E_RNA) where: Base-Base interactions energy: -1515.373 where: short stacking energy: -600.387 Base-Backbone interact. energy: -4.178 local terms energy: -607.184088 where: bonds (distance) C4'-P energy: -122.196 bonds (distance) P-C4' energy: -106.179 flat angles C4'-P-C4' energy: -134.782 flat angles P-C4'-P energy: -69.605 tors. eta vs tors. theta energy: -174.423 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2901.881695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.881695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.648130 (E_RNA) where: Base-Base interactions energy: -2077.852 where: short stacking energy: -860.482 Base-Backbone interact. energy: -2.115 local terms energy: -824.681621 where: bonds (distance) C4'-P energy: -132.200 bonds (distance) P-C4' energy: -152.728 flat angles C4'-P-C4' energy: -177.948 flat angles P-C4'-P energy: -109.171 tors. eta vs tors. theta energy: -252.635 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2813.945735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.945735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.401134 (E_RNA) where: Base-Base interactions energy: -1977.922 where: short stacking energy: -864.149 Base-Backbone interact. energy: -1.351 local terms energy: -842.127433 where: bonds (distance) C4'-P energy: -141.055 bonds (distance) P-C4' energy: -151.643 flat angles C4'-P-C4' energy: -163.884 flat angles P-C4'-P energy: -120.622 tors. eta vs tors. theta energy: -264.923 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2712.411856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.411856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.223273 (E_RNA) where: Base-Base interactions energy: -1899.367 where: short stacking energy: -831.884 Base-Backbone interact. energy: -3.647 local terms energy: -812.209507 where: bonds (distance) C4'-P energy: -146.739 bonds (distance) P-C4' energy: -142.263 flat angles C4'-P-C4' energy: -165.278 flat angles P-C4'-P energy: -102.376 tors. eta vs tors. theta energy: -255.554 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2680.877982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.877982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.381351 (E_RNA) where: Base-Base interactions energy: -1908.992 where: short stacking energy: -803.207 Base-Backbone interact. energy: -1.835 local terms energy: -779.554558 where: bonds (distance) C4'-P energy: -127.587 bonds (distance) P-C4' energy: -120.502 flat angles C4'-P-C4' energy: -163.962 flat angles P-C4'-P energy: -121.378 tors. eta vs tors. theta energy: -246.125 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2580.042827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.042827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.795672 (E_RNA) where: Base-Base interactions energy: -1796.966 where: short stacking energy: -780.165 Base-Backbone interact. energy: 0.186 local terms energy: -787.015521 where: bonds (distance) C4'-P energy: -138.287 bonds (distance) P-C4' energy: -144.256 flat angles C4'-P-C4' energy: -172.635 flat angles P-C4'-P energy: -108.586 tors. eta vs tors. theta energy: -223.251 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: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2472.864358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.864358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.899777 (E_RNA) where: Base-Base interactions energy: -1752.113 where: short stacking energy: -727.417 Base-Backbone interact. energy: -3.059 local terms energy: -721.728083 where: bonds (distance) C4'-P energy: -136.364 bonds (distance) P-C4' energy: -108.279 flat angles C4'-P-C4' energy: -160.840 flat angles P-C4'-P energy: -90.742 tors. eta vs tors. theta energy: -225.504 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2416.028578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.028578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.457994 (E_RNA) where: Base-Base interactions energy: -1695.603 where: short stacking energy: -726.219 Base-Backbone interact. energy: 0.158 local terms energy: -724.012664 where: bonds (distance) C4'-P energy: -120.397 bonds (distance) P-C4' energy: -140.727 flat angles C4'-P-C4' energy: -161.807 flat angles P-C4'-P energy: -88.969 tors. eta vs tors. theta energy: -212.114 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2324.290915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.290915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.227833 (E_RNA) where: Base-Base interactions energy: -1636.560 where: short stacking energy: -688.528 Base-Backbone interact. energy: 0.296 local terms energy: -692.963715 where: bonds (distance) C4'-P energy: -114.119 bonds (distance) P-C4' energy: -118.571 flat angles C4'-P-C4' energy: -160.446 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -207.826 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2279.151869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.151869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.751984 (E_RNA) where: Base-Base interactions energy: -1585.473 where: short stacking energy: -669.244 Base-Backbone interact. energy: 6.575 local terms energy: -709.854431 where: bonds (distance) C4'-P energy: -115.481 bonds (distance) P-C4' energy: -133.488 flat angles C4'-P-C4' energy: -162.005 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -203.727 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -2120.456771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.456771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.108730 (E_RNA) where: Base-Base interactions energy: -1506.825 where: short stacking energy: -597.127 Base-Backbone interact. energy: -1.562 local terms energy: -621.722449 where: bonds (distance) C4'-P energy: -119.870 bonds (distance) P-C4' energy: -108.990 flat angles C4'-P-C4' energy: -126.968 flat angles P-C4'-P energy: -86.978 tors. eta vs tors. theta energy: -178.917 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2881.044628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.044628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.154787 (E_RNA) where: Base-Base interactions energy: -2063.409 where: short stacking energy: -876.922 Base-Backbone interact. energy: -1.538 local terms energy: -819.207707 where: bonds (distance) C4'-P energy: -117.840 bonds (distance) P-C4' energy: -153.382 flat angles C4'-P-C4' energy: -169.633 flat angles P-C4'-P energy: -119.384 tors. eta vs tors. theta energy: -258.969 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2809.407649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.407649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.930794 (E_RNA) where: Base-Base interactions energy: -1974.203 where: short stacking energy: -839.890 Base-Backbone interact. energy: 2.582 local terms energy: -844.309477 where: bonds (distance) C4'-P energy: -143.065 bonds (distance) P-C4' energy: -152.773 flat angles C4'-P-C4' energy: -180.426 flat angles P-C4'-P energy: -113.744 tors. eta vs tors. theta energy: -254.302 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2755.039668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.039668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.073488 (E_RNA) where: Base-Base interactions energy: -1939.928 where: short stacking energy: -846.785 Base-Backbone interact. energy: 3.291 local terms energy: -819.437038 where: bonds (distance) C4'-P energy: -125.806 bonds (distance) P-C4' energy: -144.741 flat angles C4'-P-C4' energy: -180.883 flat angles P-C4'-P energy: -108.463 tors. eta vs tors. theta energy: -259.543 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2711.996081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.996081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.625150 (E_RNA) where: Base-Base interactions energy: -1902.520 where: short stacking energy: -818.412 Base-Backbone interact. energy: 4.392 local terms energy: -824.496818 where: bonds (distance) C4'-P energy: -142.866 bonds (distance) P-C4' energy: -147.180 flat angles C4'-P-C4' energy: -175.406 flat angles P-C4'-P energy: -102.689 tors. eta vs tors. theta energy: -256.356 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2553.359460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.359460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.024809 (E_RNA) where: Base-Base interactions energy: -1798.282 where: short stacking energy: -772.494 Base-Backbone interact. energy: -2.808 local terms energy: -754.934556 where: bonds (distance) C4'-P energy: -124.842 bonds (distance) P-C4' energy: -128.912 flat angles C4'-P-C4' energy: -154.292 flat angles P-C4'-P energy: -113.006 tors. eta vs tors. theta energy: -233.883 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2456.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.565319 (E_RNA) where: Base-Base interactions energy: -1731.869 where: short stacking energy: -715.310 Base-Backbone interact. energy: 1.077 local terms energy: -727.773145 where: bonds (distance) C4'-P energy: -117.657 bonds (distance) P-C4' energy: -134.012 flat angles C4'-P-C4' energy: -160.566 flat angles P-C4'-P energy: -100.326 tors. eta vs tors. theta energy: -215.212 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2408.744981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.744981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.868973 (E_RNA) where: Base-Base interactions energy: -1709.765 where: short stacking energy: -720.611 Base-Backbone interact. energy: -0.885 local terms energy: -702.219269 where: bonds (distance) C4'-P energy: -118.084 bonds (distance) P-C4' energy: -119.229 flat angles C4'-P-C4' energy: -153.806 flat angles P-C4'-P energy: -87.221 tors. eta vs tors. theta energy: -223.879 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2279.375386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.375386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.440535 (E_RNA) where: Base-Base interactions energy: -1596.230 where: short stacking energy: -673.288 Base-Backbone interact. energy: -2.353 local terms energy: -685.858384 where: bonds (distance) C4'-P energy: -136.668 bonds (distance) P-C4' energy: -109.855 flat angles C4'-P-C4' energy: -145.090 flat angles P-C4'-P energy: -89.674 tors. eta vs tors. theta energy: -204.571 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2308.797220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.797220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.826437 (E_RNA) where: Base-Base interactions energy: -1630.758 where: short stacking energy: -676.963 Base-Backbone interact. energy: 0.855 local terms energy: -682.923231 where: bonds (distance) C4'-P energy: -119.978 bonds (distance) P-C4' energy: -125.523 flat angles C4'-P-C4' energy: -148.673 flat angles P-C4'-P energy: -84.826 tors. eta vs tors. theta energy: -203.924 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -2118.669969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.669969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.051722 (E_RNA) where: Base-Base interactions energy: -1537.331 where: short stacking energy: -613.876 Base-Backbone interact. energy: 0.609 local terms energy: -587.328887 where: bonds (distance) C4'-P energy: -113.251 bonds (distance) P-C4' energy: -112.517 flat angles C4'-P-C4' energy: -117.963 flat angles P-C4'-P energy: -65.722 tors. eta vs tors. theta energy: -177.875 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: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2892.227853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.227853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.613755 (E_RNA) where: Base-Base interactions energy: -2071.831 where: short stacking energy: -867.216 Base-Backbone interact. energy: 0.493 local terms energy: -823.275104 where: bonds (distance) C4'-P energy: -139.691 bonds (distance) P-C4' energy: -149.700 flat angles C4'-P-C4' energy: -162.440 flat angles P-C4'-P energy: -114.397 tors. eta vs tors. theta energy: -257.047 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2811.907618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.907618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.142385 (E_RNA) where: Base-Base interactions energy: -1994.478 where: short stacking energy: -824.617 Base-Backbone interact. energy: -1.067 local terms energy: -823.597391 where: bonds (distance) C4'-P energy: -143.042 bonds (distance) P-C4' energy: -140.653 flat angles C4'-P-C4' energy: -176.824 flat angles P-C4'-P energy: -113.651 tors. eta vs tors. theta energy: -249.427 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2716.665680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.665680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.248655 (E_RNA) where: Base-Base interactions energy: -1901.859 where: short stacking energy: -807.676 Base-Backbone interact. energy: -2.656 local terms energy: -813.733697 where: bonds (distance) C4'-P energy: -145.546 bonds (distance) P-C4' energy: -143.030 flat angles C4'-P-C4' energy: -164.429 flat angles P-C4'-P energy: -112.968 tors. eta vs tors. theta energy: -247.761 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2696.854702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.854702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.591161 (E_RNA) where: Base-Base interactions energy: -1888.798 where: short stacking energy: -820.989 Base-Backbone interact. energy: -1.981 local terms energy: -815.811382 where: bonds (distance) C4'-P energy: -141.513 bonds (distance) P-C4' energy: -141.985 flat angles C4'-P-C4' energy: -170.458 flat angles P-C4'-P energy: -110.224 tors. eta vs tors. theta energy: -251.631 Dist. restrs. and SS energy: 9.736 (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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2511.983087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.983087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.848959 (E_RNA) where: Base-Base interactions energy: -1788.759 where: short stacking energy: -757.873 Base-Backbone interact. energy: 1.968 local terms energy: -730.057525 where: bonds (distance) C4'-P energy: -120.330 bonds (distance) P-C4' energy: -130.421 flat angles C4'-P-C4' energy: -150.314 flat angles P-C4'-P energy: -104.740 tors. eta vs tors. theta energy: -224.252 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2451.768175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.768175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.344417 (E_RNA) where: Base-Base interactions energy: -1731.412 where: short stacking energy: -752.624 Base-Backbone interact. energy: -3.551 local terms energy: -720.908668 where: bonds (distance) C4'-P energy: -125.300 bonds (distance) P-C4' energy: -116.563 flat angles C4'-P-C4' energy: -150.847 flat angles P-C4'-P energy: -102.393 tors. eta vs tors. theta energy: -225.807 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2460.318328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.318328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.922949 (E_RNA) where: Base-Base interactions energy: -1732.958 where: short stacking energy: -739.796 Base-Backbone interact. energy: -3.335 local terms energy: -726.629234 where: bonds (distance) C4'-P energy: -125.405 bonds (distance) P-C4' energy: -123.720 flat angles C4'-P-C4' energy: -152.908 flat angles P-C4'-P energy: -96.624 tors. eta vs tors. theta energy: -227.972 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2363.807857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.807857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.272256 (E_RNA) where: Base-Base interactions energy: -1674.641 where: short stacking energy: -696.090 Base-Backbone interact. energy: -2.588 local terms energy: -694.043117 where: bonds (distance) C4'-P energy: -117.981 bonds (distance) P-C4' energy: -116.146 flat angles C4'-P-C4' energy: -145.956 flat angles P-C4'-P energy: -88.126 tors. eta vs tors. theta energy: -225.834 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -2139.959642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.959642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.236644 (E_RNA) where: Base-Base interactions energy: -1499.311 where: short stacking energy: -595.036 Base-Backbone interact. energy: -1.822 local terms energy: -646.104131 where: bonds (distance) C4'-P energy: -133.992 bonds (distance) P-C4' energy: -128.521 flat angles C4'-P-C4' energy: -130.574 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -175.360 Dist. restrs. and SS energy: 7.277 (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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -2208.977221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.977221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.656426 (E_RNA) where: Base-Base interactions energy: -1588.037 where: short stacking energy: -670.366 Base-Backbone interact. energy: -3.655 local terms energy: -623.965347 where: bonds (distance) C4'-P energy: -109.521 bonds (distance) P-C4' energy: -104.686 flat angles C4'-P-C4' energy: -131.412 flat angles P-C4'-P energy: -80.424 tors. eta vs tors. theta energy: -197.922 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2898.954159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.954159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.827227 (E_RNA) where: Base-Base interactions energy: -2062.965 where: short stacking energy: -878.184 Base-Backbone interact. energy: -1.892 local terms energy: -836.970124 where: bonds (distance) C4'-P energy: -132.989 bonds (distance) P-C4' energy: -158.746 flat angles C4'-P-C4' energy: -161.800 flat angles P-C4'-P energy: -127.222 tors. eta vs tors. theta energy: -256.213 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: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2809.915470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.915470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.283339 (E_RNA) where: Base-Base interactions energy: -1981.539 where: short stacking energy: -833.508 Base-Backbone interact. energy: -2.055 local terms energy: -832.689388 where: bonds (distance) C4'-P energy: -143.765 bonds (distance) P-C4' energy: -145.061 flat angles C4'-P-C4' energy: -170.592 flat angles P-C4'-P energy: -125.822 tors. eta vs tors. theta energy: -247.448 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2720.565217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.565217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.304286 (E_RNA) where: Base-Base interactions energy: -1917.943 where: short stacking energy: -817.382 Base-Backbone interact. energy: -3.426 local terms energy: -802.935256 where: bonds (distance) C4'-P energy: -138.805 bonds (distance) P-C4' energy: -144.770 flat angles C4'-P-C4' energy: -156.115 flat angles P-C4'-P energy: -112.894 tors. eta vs tors. theta energy: -250.351 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2679.202041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.202041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.718139 (E_RNA) where: Base-Base interactions energy: -1930.533 where: short stacking energy: -816.324 Base-Backbone interact. energy: -2.638 local terms energy: -756.546826 where: bonds (distance) C4'-P energy: -125.317 bonds (distance) P-C4' energy: -147.519 flat angles C4'-P-C4' energy: -145.918 flat angles P-C4'-P energy: -95.692 tors. eta vs tors. theta energy: -242.102 Dist. restrs. and SS energy: 10.516 (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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2566.919048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.919048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.156259 (E_RNA) where: Base-Base interactions energy: -1825.217 where: short stacking energy: -784.200 Base-Backbone interact. energy: -2.748 local terms energy: -745.191549 where: bonds (distance) C4'-P energy: -120.115 bonds (distance) P-C4' energy: -132.116 flat angles C4'-P-C4' energy: -158.029 flat angles P-C4'-P energy: -106.019 tors. eta vs tors. theta energy: -228.912 Dist. restrs. and SS energy: 6.237 (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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2462.457461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.457461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.916584 (E_RNA) where: Base-Base interactions energy: -1762.173 where: short stacking energy: -740.568 Base-Backbone interact. energy: -0.759 local terms energy: -702.984531 where: bonds (distance) C4'-P energy: -114.523 bonds (distance) P-C4' energy: -129.970 flat angles C4'-P-C4' energy: -154.275 flat angles P-C4'-P energy: -77.419 tors. eta vs tors. theta energy: -226.798 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2398.285616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.285616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.547719 (E_RNA) where: Base-Base interactions energy: -1700.626 where: short stacking energy: -719.082 Base-Backbone interact. energy: -3.225 local terms energy: -696.696914 where: bonds (distance) C4'-P energy: -118.840 bonds (distance) P-C4' energy: -118.579 flat angles C4'-P-C4' energy: -149.803 flat angles P-C4'-P energy: -99.849 tors. eta vs tors. theta energy: -209.626 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2321.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.786065 (E_RNA) where: Base-Base interactions energy: -1662.456 where: short stacking energy: -705.548 Base-Backbone interact. energy: -1.216 local terms energy: -665.113506 where: bonds (distance) C4'-P energy: -124.138 bonds (distance) P-C4' energy: -92.795 flat angles C4'-P-C4' energy: -146.990 flat angles P-C4'-P energy: -94.441 tors. eta vs tors. theta energy: -206.750 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2208.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.172511 (E_RNA) where: Base-Base interactions energy: -1627.064 where: short stacking energy: -662.884 Base-Backbone interact. energy: -1.299 local terms energy: -583.809472 where: bonds (distance) C4'-P energy: -88.069 bonds (distance) P-C4' energy: -114.370 flat angles C4'-P-C4' energy: -123.551 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -196.706 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -2253.990330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.990330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.080116 (E_RNA) where: Base-Base interactions energy: -1598.574 where: short stacking energy: -627.992 Base-Backbone interact. energy: -3.575 local terms energy: -656.931096 where: bonds (distance) C4'-P energy: -114.618 bonds (distance) P-C4' energy: -107.596 flat angles C4'-P-C4' energy: -150.959 flat angles P-C4'-P energy: -89.312 tors. eta vs tors. theta energy: -194.445 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2906.736800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.736800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.801431 (E_RNA) where: Base-Base interactions energy: -2044.372 where: short stacking energy: -875.345 Base-Backbone interact. energy: -1.325 local terms energy: -863.104484 where: bonds (distance) C4'-P energy: -156.231 bonds (distance) P-C4' energy: -151.497 flat angles C4'-P-C4' energy: -172.300 flat angles P-C4'-P energy: -118.776 tors. eta vs tors. theta energy: -264.301 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2825.982485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.982485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.182605 (E_RNA) where: Base-Base interactions energy: -1993.543 where: short stacking energy: -842.749 Base-Backbone interact. energy: -0.018 local terms energy: -840.622172 where: bonds (distance) C4'-P energy: -141.550 bonds (distance) P-C4' energy: -147.938 flat angles C4'-P-C4' energy: -177.540 flat angles P-C4'-P energy: -118.678 tors. eta vs tors. theta energy: -254.916 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2742.939291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.939291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.277241 (E_RNA) where: Base-Base interactions energy: -1941.940 where: short stacking energy: -827.046 Base-Backbone interact. energy: 0.541 local terms energy: -805.878147 where: bonds (distance) C4'-P energy: -134.352 bonds (distance) P-C4' energy: -135.874 flat angles C4'-P-C4' energy: -168.852 flat angles P-C4'-P energy: -113.989 tors. eta vs tors. theta energy: -252.811 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2672.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.882402 (E_RNA) where: Base-Base interactions energy: -1874.050 where: short stacking energy: -807.150 Base-Backbone interact. energy: -2.147 local terms energy: -800.685585 where: bonds (distance) C4'-P energy: -152.477 bonds (distance) P-C4' energy: -139.982 flat angles C4'-P-C4' energy: -160.747 flat angles P-C4'-P energy: -92.848 tors. eta vs tors. theta energy: -254.631 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2552.532111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.532111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.540241 (E_RNA) where: Base-Base interactions energy: -1802.537 where: short stacking energy: -750.733 Base-Backbone interact. energy: -1.733 local terms energy: -751.269988 where: bonds (distance) C4'-P energy: -136.251 bonds (distance) P-C4' energy: -131.864 flat angles C4'-P-C4' energy: -149.165 flat angles P-C4'-P energy: -95.644 tors. eta vs tors. theta energy: -238.346 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2467.455671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.455671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.418034 (E_RNA) where: Base-Base interactions energy: -1761.645 where: short stacking energy: -757.624 Base-Backbone interact. energy: -3.584 local terms energy: -705.188688 where: bonds (distance) C4'-P energy: -105.602 bonds (distance) P-C4' energy: -123.671 flat angles C4'-P-C4' energy: -157.158 flat angles P-C4'-P energy: -98.829 tors. eta vs tors. theta energy: -219.929 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2398.542763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.542763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.996083 (E_RNA) where: Base-Base interactions energy: -1709.253 where: short stacking energy: -687.627 Base-Backbone interact. energy: -1.834 local terms energy: -689.909556 where: bonds (distance) C4'-P energy: -113.684 bonds (distance) P-C4' energy: -129.864 flat angles C4'-P-C4' energy: -157.419 flat angles P-C4'-P energy: -81.868 tors. eta vs tors. theta energy: -207.075 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2321.760236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.109690 (E_RNA) where: Base-Base interactions energy: -1642.314 where: short stacking energy: -690.530 Base-Backbone interact. energy: 3.965 local terms energy: -688.760793 where: bonds (distance) C4'-P energy: -125.225 bonds (distance) P-C4' energy: -137.973 flat angles C4'-P-C4' energy: -136.857 flat angles P-C4'-P energy: -92.295 tors. eta vs tors. theta energy: -196.412 Dist. restrs. and SS energy: 5.349 (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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2264.943883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.943883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.395027 (E_RNA) where: Base-Base interactions energy: -1617.530 where: short stacking energy: -678.115 Base-Backbone interact. energy: -1.895 local terms energy: -651.969432 where: bonds (distance) C4'-P energy: -115.891 bonds (distance) P-C4' energy: -122.183 flat angles C4'-P-C4' energy: -128.442 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -205.291 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -2103.879736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.879736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.411164 (E_RNA) where: Base-Base interactions energy: -1510.063 where: short stacking energy: -630.522 Base-Backbone interact. energy: 0.659 local terms energy: -602.007208 where: bonds (distance) C4'-P energy: -93.704 bonds (distance) P-C4' energy: -117.578 flat angles C4'-P-C4' energy: -126.557 flat angles P-C4'-P energy: -91.258 tors. eta vs tors. theta energy: -172.911 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)